SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_210-9eb5e894/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_210-9eb5e894/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACGUC_ curr_seq: _GACGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACGUC chainId: B, chainSeq: GACGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_210-9eb5e894/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_210-9eb5e894/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACGUC_ curr_seq: _GACGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACGUC chainId: B, chainSeq: GACGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_210-9eb5e894/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_210-9eb5e894/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACGUC_ curr_seq: _GACGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACGUC chainId: B, chainSeq: GACGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_210-9eb5e894/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_210-9eb5e894/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACGUC_ curr_seq: _GACGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACGUC chainId: B, chainSeq: GACGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_210-9eb5e894/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_210-9eb5e894/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACGUC_ curr_seq: _GACGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACGUC chainId: B, chainSeq: GACGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_210-9eb5e894/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_210-9eb5e894/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACGUC_ curr_seq: _GACGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACGUC chainId: B, chainSeq: GACGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_210-9eb5e894/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_210-9eb5e894/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACGUC_ curr_seq: _GACGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACGUC chainId: B, chainSeq: GACGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_210-9eb5e894/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_210-9eb5e894/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACGUC_ curr_seq: _GACGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACGUC chainId: B, chainSeq: GACGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_210-9eb5e894/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_210-9eb5e894/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACGUC_ curr_seq: _GACGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACGUC chainId: B, chainSeq: GACGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_210-9eb5e894/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_210-9eb5e894/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACGUC_ curr_seq: _GACGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACGUC chainId: B, chainSeq: GACGUGUGUGUGUGUGUGUGU 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: 659.809484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.809484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.331447 (E_RNA) where: Base-Base interactions energy: -2.875 where: short stacking energy: -2.875 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: 760.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.814 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 659.809484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.809484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.331447 (E_RNA) where: Base-Base interactions energy: -2.875 where: short stacking energy: -2.875 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: 760.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.814 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 659.809484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.809484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.331447 (E_RNA) where: Base-Base interactions energy: -2.875 where: short stacking energy: -2.875 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: 760.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.814 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 659.809484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.809484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.331447 (E_RNA) where: Base-Base interactions energy: -2.875 where: short stacking energy: -2.875 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: 760.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.814 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 659.809484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.809484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.331447 (E_RNA) where: Base-Base interactions energy: -2.875 where: short stacking energy: -2.875 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: 760.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.814 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 659.809484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.809484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.331447 (E_RNA) where: Base-Base interactions energy: -2.875 where: short stacking energy: -2.875 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: 760.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.814 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 659.809484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.809484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.331447 (E_RNA) where: Base-Base interactions energy: -2.875 where: short stacking energy: -2.875 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: 760.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.814 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 659.809484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.809484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.331447 (E_RNA) where: Base-Base interactions energy: -2.875 where: short stacking energy: -2.875 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: 760.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.814 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 659.809484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.809484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.331447 (E_RNA) where: Base-Base interactions energy: -2.875 where: short stacking energy: -2.875 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: 760.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.814 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 659.809484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.809484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.331447 (E_RNA) where: Base-Base interactions energy: -2.875 where: short stacking energy: -2.875 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: 760.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.814 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -361.160784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.160784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.678650 (E_RNA) where: Base-Base interactions energy: -264.026 where: short stacking energy: -87.049 Base-Backbone interact. energy: -0.220 local terms energy: -108.432033 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: 11.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -356.878306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.878306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.415176 (E_RNA) where: Base-Base interactions energy: -247.364 where: short stacking energy: -105.367 Base-Backbone interact. energy: -0.490 local terms energy: -120.764605 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 11.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -326.452607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.452607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.221285 (E_RNA) where: Base-Base interactions energy: -224.508 where: short stacking energy: -98.430 Base-Backbone interact. energy: -0.846 local terms energy: -118.866892 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 17.769 (S_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: 2 Temperature: 1.050000 Total energy: -340.438122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.438122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.372327 (E_RNA) where: Base-Base interactions energy: -242.514 where: short stacking energy: -100.881 Base-Backbone interact. energy: -0.679 local terms energy: -113.392206 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -11.287 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 14.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -337.302590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.302590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.605677 (E_RNA) where: Base-Base interactions energy: -230.373 where: short stacking energy: -82.933 Base-Backbone interact. energy: -0.352 local terms energy: -117.521745 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 10.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -322.884036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.884036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.328623 (E_RNA) where: Base-Base interactions energy: -235.320 where: short stacking energy: -97.381 Base-Backbone interact. energy: -0.064 local terms energy: -104.944582 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -22.494 Dist. restrs. and SS energy: 17.445 (S_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: 2 Temperature: 1.200000 Total energy: -341.721057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.721057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.948505 (E_RNA) where: Base-Base interactions energy: -253.234 where: short stacking energy: -96.194 Base-Backbone interact. energy: -0.683 local terms energy: -102.284911 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 14.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -289.885619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.885619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.561293 (E_RNA) where: Base-Base interactions energy: -225.151 where: short stacking energy: -91.765 Base-Backbone interact. energy: 1.203 local terms energy: -87.875089 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -11.356 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: 21.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -309.479945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.479945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.613651 (E_RNA) where: Base-Base interactions energy: -236.840 where: short stacking energy: -92.308 Base-Backbone interact. energy: -0.125 local terms energy: -96.649260 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 24.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -218.790788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.790788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.571740 (E_RNA) where: Base-Base interactions energy: -152.395 where: short stacking energy: -55.486 Base-Backbone interact. energy: -1.097 local terms energy: -91.231274 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -12.115 Dist. restrs. and SS energy: 24.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -429.905859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.905859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.241922 (E_RNA) where: Base-Base interactions energy: -311.252 where: short stacking energy: -111.350 Base-Backbone interact. energy: -0.600 local terms energy: -123.389977 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -25.142 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -399.555257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.555257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.968428 (E_RNA) where: Base-Base interactions energy: -296.092 where: short stacking energy: -107.676 Base-Backbone interact. energy: -0.375 local terms energy: -117.501925 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: 14.413 (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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -388.309615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.309615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.578102 (E_RNA) where: Base-Base interactions energy: -277.893 where: short stacking energy: -107.012 Base-Backbone interact. energy: -0.136 local terms energy: -116.842602 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 6.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -410.960353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.960353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.841985 (E_RNA) where: Base-Base interactions energy: -303.450 where: short stacking energy: -118.025 Base-Backbone interact. energy: -0.690 local terms energy: -124.702020 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 17.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -353.989367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.989367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.108967 (E_RNA) where: Base-Base interactions energy: -252.460 where: short stacking energy: -102.370 Base-Backbone interact. energy: -0.079 local terms energy: -114.569681 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -24.987 Dist. restrs. and SS energy: 13.120 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -352.207385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.207385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.651294 (E_RNA) where: Base-Base interactions energy: -255.530 where: short stacking energy: -103.656 Base-Backbone interact. energy: -0.236 local terms energy: -117.885607 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 21.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -333.290262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.290262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.462846 (E_RNA) where: Base-Base interactions energy: -247.400 where: short stacking energy: -88.731 Base-Backbone interact. energy: -0.165 local terms energy: -101.898590 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: 16.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -325.479390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.479390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.340378 (E_RNA) where: Base-Base interactions energy: -254.479 where: short stacking energy: -102.551 Base-Backbone interact. energy: -0.268 local terms energy: -89.930089 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -10.514 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 18.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -365.143442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.143442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.201225 (E_RNA) where: Base-Base interactions energy: -264.105 where: short stacking energy: -101.144 Base-Backbone interact. energy: -0.996 local terms energy: -118.100640 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 18.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -378.926024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.926024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.927073 (E_RNA) where: Base-Base interactions energy: -286.311 where: short stacking energy: -107.458 Base-Backbone interact. energy: -0.445 local terms energy: -97.171002 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -445.264076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.264076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.582686 (E_RNA) where: Base-Base interactions energy: -330.097 where: short stacking energy: -123.213 Base-Backbone interact. energy: -1.302 local terms energy: -122.184487 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -28.979 Dist. restrs. and SS energy: 8.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -425.873820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.873820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.951611 (E_RNA) where: Base-Base interactions energy: -323.072 where: short stacking energy: -114.512 Base-Backbone interact. energy: -0.388 local terms energy: -112.491154 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -25.292 Dist. restrs. and SS energy: 10.078 (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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -441.976538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.976538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.395673 (E_RNA) where: Base-Base interactions energy: -309.595 where: short stacking energy: -124.108 Base-Backbone interact. energy: -1.167 local terms energy: -142.633678 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 11.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -389.453281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.453281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.854792 (E_RNA) where: Base-Base interactions energy: -300.871 where: short stacking energy: -114.654 Base-Backbone interact. energy: 1.518 local terms energy: -102.501873 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -26.858 Dist. restrs. and SS energy: 12.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -413.065323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.065323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.261969 (E_RNA) where: Base-Base interactions energy: -313.072 where: short stacking energy: -123.357 Base-Backbone interact. energy: 0.074 local terms energy: -119.638566 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 17.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -383.777256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.777256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.501939 (E_RNA) where: Base-Base interactions energy: -301.523 where: short stacking energy: -111.191 Base-Backbone interact. energy: -0.301 local terms energy: -97.001057 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 9.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.323 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -332.180519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.180519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.128328 (E_RNA) where: Base-Base interactions energy: -250.757 where: short stacking energy: -75.318 Base-Backbone interact. energy: -0.098 local terms energy: -96.273367 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 14.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -400.734125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.734125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.016898 (E_RNA) where: Base-Base interactions energy: -293.216 where: short stacking energy: -113.513 Base-Backbone interact. energy: -0.616 local terms energy: -113.184526 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 6.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -429.705613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.705613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.076581 (E_RNA) where: Base-Base interactions energy: -319.387 where: short stacking energy: -123.814 Base-Backbone interact. energy: -0.245 local terms energy: -113.444270 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -30.147 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -356.085873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.085873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.873142 (E_RNA) where: Base-Base interactions energy: -269.859 where: short stacking energy: -105.227 Base-Backbone interact. energy: -0.407 local terms energy: -104.606807 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 18.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -471.197710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.197710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.446763 (E_RNA) where: Base-Base interactions energy: -347.959 where: short stacking energy: -120.200 Base-Backbone interact. energy: -0.724 local terms energy: -125.764265 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 3.249 (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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -440.126884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.126884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.303849 (E_RNA) where: Base-Base interactions energy: -328.843 where: short stacking energy: -130.187 Base-Backbone interact. energy: -0.463 local terms energy: -124.998653 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 14.177 (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: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -408.863199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.863199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.071275 (E_RNA) where: Base-Base interactions energy: -312.370 where: short stacking energy: -122.058 Base-Backbone interact. energy: -0.743 local terms energy: -111.958593 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -23.693 Dist. restrs. and SS energy: 16.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -417.880579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.880579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.746310 (E_RNA) where: Base-Base interactions energy: -300.532 where: short stacking energy: -129.738 Base-Backbone interact. energy: 2.674 local terms energy: -135.888368 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 15.866 (S_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: -407.087652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.087652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.466146 (E_RNA) where: Base-Base interactions energy: -301.458 where: short stacking energy: -112.257 Base-Backbone interact. energy: 0.745 local terms energy: -120.753359 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -29.591 Dist. restrs. and SS energy: 14.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -380.926534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.926534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.271609 (E_RNA) where: Base-Base interactions energy: -276.585 where: short stacking energy: -106.530 Base-Backbone interact. energy: 0.912 local terms energy: -117.598278 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -24.168 Dist. restrs. and SS energy: 12.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -363.172589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.172589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.452510 (E_RNA) where: Base-Base interactions energy: -261.243 where: short stacking energy: -109.257 Base-Backbone interact. energy: 0.314 local terms energy: -111.523176 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 9.280 (S_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: 5 Temperature: 1.250000 Total energy: -441.286858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.286858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.389661 (E_RNA) where: Base-Base interactions energy: -315.506 where: short stacking energy: -109.839 Base-Backbone interact. energy: -0.051 local terms energy: -129.832744 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -392.890286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.890286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.282356 (E_RNA) where: Base-Base interactions energy: -291.978 where: short stacking energy: -115.239 Base-Backbone interact. energy: -0.220 local terms energy: -110.084890 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -30.045 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -390.076940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.076940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.921625 (E_RNA) where: Base-Base interactions energy: -288.370 where: short stacking energy: -111.946 Base-Backbone interact. energy: 0.074 local terms energy: -114.625398 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 12.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -480.618049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.618049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.260391 (E_RNA) where: Base-Base interactions energy: -360.173 where: short stacking energy: -122.438 Base-Backbone interact. energy: -0.236 local terms energy: -122.851682 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -469.149231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.149231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.261398 (E_RNA) where: Base-Base interactions energy: -336.776 where: short stacking energy: -136.187 Base-Backbone interact. energy: -0.054 local terms energy: -142.431608 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 10.112 (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: 6 Temperature: 1.000000 Total energy: -436.807017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.807017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.056433 (E_RNA) where: Base-Base interactions energy: -309.098 where: short stacking energy: -130.408 Base-Backbone interact. energy: -0.897 local terms energy: -143.028296 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 15.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -410.587454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.587454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.966002 (E_RNA) where: Base-Base interactions energy: -295.813 where: short stacking energy: -120.557 Base-Backbone interact. energy: -1.393 local terms energy: -129.759398 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -28.701 Dist. restrs. and SS energy: 16.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -428.120888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.120888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.746746 (E_RNA) where: Base-Base interactions energy: -313.148 where: short stacking energy: -107.346 Base-Backbone interact. energy: 0.628 local terms energy: -128.227032 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 12.626 (S_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: -401.474006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.474006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.209635 (E_RNA) where: Base-Base interactions energy: -303.699 where: short stacking energy: -111.783 Base-Backbone interact. energy: -0.096 local terms energy: -111.060295 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -21.974 Dist. restrs. and SS energy: 12.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -469.222240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.222240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.771915 (E_RNA) where: Base-Base interactions energy: -345.099 where: short stacking energy: -131.443 Base-Backbone interact. energy: -0.829 local terms energy: -127.843725 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -364.368859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.368859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.199561 (E_RNA) where: Base-Base interactions energy: -264.481 where: short stacking energy: -94.473 Base-Backbone interact. energy: -1.164 local terms energy: -115.554333 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 16.831 (S_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: -433.823650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.823650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.134644 (E_RNA) where: Base-Base interactions energy: -325.562 where: short stacking energy: -125.449 Base-Backbone interact. energy: -0.049 local terms energy: -116.523765 where: bonds (distance) C4'-P energy: -10.248 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 8.311 (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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -379.878924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.878924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.332150 (E_RNA) where: Base-Base interactions energy: -278.551 where: short stacking energy: -109.036 Base-Backbone interact. energy: -0.471 local terms energy: -111.310179 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -29.456 Dist. restrs. and SS energy: 10.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -493.956814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.956814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.718047 (E_RNA) where: Base-Base interactions energy: -348.018 where: short stacking energy: -128.705 Base-Backbone interact. energy: 0.456 local terms energy: -152.156315 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -31.514 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: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -464.968055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.968055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.804386 (E_RNA) where: Base-Base interactions energy: -350.692 where: short stacking energy: -141.476 Base-Backbone interact. energy: 0.713 local terms energy: -125.825229 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -32.019 Dist. restrs. and SS energy: 10.836 (S_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: 7 Temperature: 1.000000 Total energy: -447.716100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.716100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.878971 (E_RNA) where: Base-Base interactions energy: -323.051 where: short stacking energy: -135.343 Base-Backbone interact. energy: 0.118 local terms energy: -138.945902 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 14.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -420.923749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.923749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.420495 (E_RNA) where: Base-Base interactions energy: -310.825 where: short stacking energy: -115.211 Base-Backbone interact. energy: 3.721 local terms energy: -124.490187 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 10.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -427.825043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.825043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.651389 (E_RNA) where: Base-Base interactions energy: -317.152 where: short stacking energy: -117.167 Base-Backbone interact. energy: -0.180 local terms energy: -120.319741 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -30.834 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: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -489.777646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.777646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.476986 (E_RNA) where: Base-Base interactions energy: -358.555 where: short stacking energy: -130.334 Base-Backbone interact. energy: -0.043 local terms energy: -133.878393 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 2.699 (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: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -467.276115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.276115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.689365 (E_RNA) where: Base-Base interactions energy: -351.598 where: short stacking energy: -127.121 Base-Backbone interact. energy: -1.133 local terms energy: -122.958395 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 8.413 (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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -487.653236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.653236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.084077 (E_RNA) where: Base-Base interactions energy: -360.737 where: short stacking energy: -141.425 Base-Backbone interact. energy: -0.006 local terms energy: -128.340754 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 1.431 (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: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -391.798491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.798491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.923151 (E_RNA) where: Base-Base interactions energy: -291.004 where: short stacking energy: -112.032 Base-Backbone interact. energy: -0.754 local terms energy: -119.165052 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -25.858 Dist. restrs. and SS energy: 19.125 (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: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -399.214590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.214590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.498034 (E_RNA) where: Base-Base interactions energy: -295.019 where: short stacking energy: -107.646 Base-Backbone interact. energy: 0.270 local terms energy: -115.749681 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 11.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -486.420804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.420804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.268631 (E_RNA) where: Base-Base interactions energy: -352.306 where: short stacking energy: -136.353 Base-Backbone interact. energy: -0.849 local terms energy: -140.113613 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 6.848 (S_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: 8 Temperature: 0.950000 Total energy: -457.263791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.263791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.635231 (E_RNA) where: Base-Base interactions energy: -340.123 where: short stacking energy: -129.122 Base-Backbone interact. energy: 0.337 local terms energy: -128.849073 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 11.371 (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: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -452.350483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.350483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.610232 (E_RNA) where: Base-Base interactions energy: -335.114 where: short stacking energy: -131.032 Base-Backbone interact. energy: -0.011 local terms energy: -130.485357 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 13.260 (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: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -420.943516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.943516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.084283 (E_RNA) where: Base-Base interactions energy: -293.846 where: short stacking energy: -121.433 Base-Backbone interact. energy: -1.145 local terms energy: -136.092951 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 10.141 (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: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -491.666720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.666720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.524648 (E_RNA) where: Base-Base interactions energy: -355.847 where: short stacking energy: -130.504 Base-Backbone interact. energy: -0.286 local terms energy: -138.392056 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -36.898 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: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -425.199401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.199401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.335809 (E_RNA) where: Base-Base interactions energy: -321.053 where: short stacking energy: -133.667 Base-Backbone interact. energy: -0.617 local terms energy: -115.665322 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 12.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -502.864385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.864385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.734833 (E_RNA) where: Base-Base interactions energy: -375.830 where: short stacking energy: -144.490 Base-Backbone interact. energy: 0.114 local terms energy: -129.018329 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -467.904657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.904657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.153229 (E_RNA) where: Base-Base interactions energy: -342.084 where: short stacking energy: -127.913 Base-Backbone interact. energy: -1.652 local terms energy: -133.839891 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 9.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -423.871090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.871090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.737143 (E_RNA) where: Base-Base interactions energy: -315.786 where: short stacking energy: -108.682 Base-Backbone interact. energy: -0.370 local terms energy: -118.581866 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: 10.866 (S_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: 8 Temperature: 1.350000 Total energy: -438.606572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.606572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.102515 (E_RNA) where: Base-Base interactions energy: -318.618 where: short stacking energy: -124.619 Base-Backbone interact. energy: 1.660 local terms energy: -126.143880 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -485.025128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.025128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.040160 (E_RNA) where: Base-Base interactions energy: -349.531 where: short stacking energy: -134.762 Base-Backbone interact. energy: -0.818 local terms energy: -141.691245 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -479.214960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.214960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.554787 (E_RNA) where: Base-Base interactions energy: -350.407 where: short stacking energy: -143.235 Base-Backbone interact. energy: -0.102 local terms energy: -144.045699 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 15.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -447.609860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.609860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.360587 (E_RNA) where: Base-Base interactions energy: -326.118 where: short stacking energy: -118.165 Base-Backbone interact. energy: 3.198 local terms energy: -129.440644 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 4.751 (S_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: 9 Temperature: 1.050000 Total energy: -502.162582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.162582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.723647 (E_RNA) where: Base-Base interactions energy: -376.346 where: short stacking energy: -143.070 Base-Backbone interact. energy: 0.587 local terms energy: -127.964937 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -429.423132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.423132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.597128 (E_RNA) where: Base-Base interactions energy: -319.899 where: short stacking energy: -115.991 Base-Backbone interact. energy: -0.018 local terms energy: -115.680590 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 6.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -506.961634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.961634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.818341 (E_RNA) where: Base-Base interactions energy: -374.790 where: short stacking energy: -145.766 Base-Backbone interact. energy: -0.126 local terms energy: -132.901700 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -444.669477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.669477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.615163 (E_RNA) where: Base-Base interactions energy: -332.174 where: short stacking energy: -128.863 Base-Backbone interact. energy: -0.408 local terms energy: -116.033159 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -465.198743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.198743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.790646 (E_RNA) where: Base-Base interactions energy: -349.680 where: short stacking energy: -135.701 Base-Backbone interact. energy: -0.341 local terms energy: -124.349861 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 7.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -426.449815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.449815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.638314 (E_RNA) where: Base-Base interactions energy: -336.009 where: short stacking energy: -124.072 Base-Backbone interact. energy: -0.667 local terms energy: -101.962421 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 12.188 (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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -445.648548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.648548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.067961 (E_RNA) where: Base-Base interactions energy: -328.444 where: short stacking energy: -129.792 Base-Backbone interact. energy: 0.404 local terms energy: -127.027396 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 9.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -494.538664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.538664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.528122 (E_RNA) where: Base-Base interactions energy: -369.583 where: short stacking energy: -128.775 Base-Backbone interact. energy: -1.219 local terms energy: -131.725801 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 7.989 (S_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: 10 Temperature: 0.950000 Total energy: -469.562445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.562445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.862560 (E_RNA) where: Base-Base interactions energy: -346.830 where: short stacking energy: -130.829 Base-Backbone interact. energy: -0.002 local terms energy: -136.031119 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 13.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -524.239750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.239750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.248076 (E_RNA) where: Base-Base interactions energy: -385.102 where: short stacking energy: -143.507 Base-Backbone interact. energy: -0.058 local terms energy: -141.087889 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -429.963338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.963338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.252727 (E_RNA) where: Base-Base interactions energy: -319.807 where: short stacking energy: -118.398 Base-Backbone interact. energy: -0.902 local terms energy: -116.544003 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: 7.289 (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: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -504.238678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.238678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.559810 (E_RNA) where: Base-Base interactions energy: -378.278 where: short stacking energy: -148.370 Base-Backbone interact. energy: -0.071 local terms energy: -130.210739 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 4.321 (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: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -430.537985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.537985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.889469 (E_RNA) where: Base-Base interactions energy: -314.634 where: short stacking energy: -115.956 Base-Backbone interact. energy: -0.750 local terms energy: -126.505201 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 11.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -497.474269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.474269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.698155 (E_RNA) where: Base-Base interactions energy: -360.407 where: short stacking energy: -135.516 Base-Backbone interact. energy: -0.446 local terms energy: -143.014244 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -454.004890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.004890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.631421 (E_RNA) where: Base-Base interactions energy: -333.946 where: short stacking energy: -122.667 Base-Backbone interact. energy: -0.454 local terms energy: -131.231054 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: 11.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -456.226678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.226678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.640310 (E_RNA) where: Base-Base interactions energy: -337.393 where: short stacking energy: -126.791 Base-Backbone interact. energy: -0.361 local terms energy: -128.886520 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 10.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -418.940617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.940617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.168261 (E_RNA) where: Base-Base interactions energy: -309.485 where: short stacking energy: -130.468 Base-Backbone interact. energy: -0.402 local terms energy: -121.280512 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 12.228 (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: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -495.411089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.411089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.901376 (E_RNA) where: Base-Base interactions energy: -366.073 where: short stacking energy: -136.958 Base-Backbone interact. energy: -1.492 local terms energy: -133.335658 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -534.320044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.320044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.797323 (E_RNA) where: Base-Base interactions energy: -393.450 where: short stacking energy: -145.543 Base-Backbone interact. energy: -0.254 local terms energy: -141.093630 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -36.193 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: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -461.325422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.325422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.838315 (E_RNA) where: Base-Base interactions energy: -337.332 where: short stacking energy: -132.278 Base-Backbone interact. energy: -0.371 local terms energy: -139.454113 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 15.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -535.686953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.686953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.997152 (E_RNA) where: Base-Base interactions energy: -391.949 where: short stacking energy: -154.363 Base-Backbone interact. energy: -0.439 local terms energy: -146.608685 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -404.798841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.798841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.343267 (E_RNA) where: Base-Base interactions energy: -279.750 where: short stacking energy: -111.590 Base-Backbone interact. energy: -0.883 local terms energy: -144.710108 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -31.671 Dist. restrs. and SS energy: 20.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -502.169554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.169554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.492972 (E_RNA) where: Base-Base interactions energy: -377.903 where: short stacking energy: -143.233 Base-Backbone interact. energy: -0.699 local terms energy: -129.891319 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -408.810509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.810509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.533477 (E_RNA) where: Base-Base interactions energy: -309.508 where: short stacking energy: -106.339 Base-Backbone interact. energy: 0.289 local terms energy: -110.314837 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -26.347 Dist. restrs. and SS energy: 10.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -456.148883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.148883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.055706 (E_RNA) where: Base-Base interactions energy: -324.649 where: short stacking energy: -128.564 Base-Backbone interact. energy: -0.544 local terms energy: -136.863036 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -464.731440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.731440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.250726 (E_RNA) where: Base-Base interactions energy: -348.729 where: short stacking energy: -122.517 Base-Backbone interact. energy: -0.138 local terms energy: -121.384498 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -425.207978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.207978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.401117 (E_RNA) where: Base-Base interactions energy: -322.093 where: short stacking energy: -120.924 Base-Backbone interact. energy: 3.125 local terms energy: -116.433103 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: 10.193 (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: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -539.719513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.719513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.238794 (E_RNA) where: Base-Base interactions energy: -399.647 where: short stacking energy: -152.080 Base-Backbone interact. energy: -0.227 local terms energy: -140.365077 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -36.982 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: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -490.320767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.320767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.346138 (E_RNA) where: Base-Base interactions energy: -352.915 where: short stacking energy: -120.678 Base-Backbone interact. energy: -0.345 local terms energy: -138.086551 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -542.811269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.811269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.571940 (E_RNA) where: Base-Base interactions energy: -404.160 where: short stacking energy: -151.935 Base-Backbone interact. energy: -0.303 local terms energy: -140.108964 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -455.282340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.282340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.021865 (E_RNA) where: Base-Base interactions energy: -336.532 where: short stacking energy: -128.309 Base-Backbone interact. energy: 2.729 local terms energy: -134.580800 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 12.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -501.735574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.735574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.059567 (E_RNA) where: Base-Base interactions energy: -380.254 where: short stacking energy: -142.715 Base-Backbone interact. energy: 0.952 local terms energy: -126.757335 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -461.573825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.573825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.349068 (E_RNA) where: Base-Base interactions energy: -344.872 where: short stacking energy: -135.294 Base-Backbone interact. energy: 1.563 local terms energy: -124.040178 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -455.053822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.053822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.177131 (E_RNA) where: Base-Base interactions energy: -325.721 where: short stacking energy: -143.142 Base-Backbone interact. energy: 0.712 local terms energy: -139.167248 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 9.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -398.643478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.643478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.384895 (E_RNA) where: Base-Base interactions energy: -295.551 where: short stacking energy: -109.299 Base-Backbone interact. energy: -1.621 local terms energy: -112.213340 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 10.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -520.581427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.581427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.052827 (E_RNA) where: Base-Base interactions energy: -393.986 where: short stacking energy: -146.379 Base-Backbone interact. energy: -0.159 local terms energy: -126.908496 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -404.196590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.196590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.075956 (E_RNA) where: Base-Base interactions energy: -291.364 where: short stacking energy: -104.426 Base-Backbone interact. energy: -0.985 local terms energy: -117.727421 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -28.761 Dist. restrs. and SS energy: 5.879 (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: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -549.955691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.955691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.696219 (E_RNA) where: Base-Base interactions energy: -398.141 where: short stacking energy: -151.577 Base-Backbone interact. energy: 0.035 local terms energy: -153.590704 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -551.293877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.293877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.434729 (E_RNA) where: Base-Base interactions energy: -407.246 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.291 local terms energy: -144.897893 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -44.236 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: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -489.359233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.359233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.951000 (E_RNA) where: Base-Base interactions energy: -356.702 where: short stacking energy: -129.591 Base-Backbone interact. energy: -0.227 local terms energy: -136.022317 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -32.399 Dist. restrs. and SS energy: 3.592 (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: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -519.770126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.770126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.560463 (E_RNA) where: Base-Base interactions energy: -378.562 where: short stacking energy: -141.362 Base-Backbone interact. energy: -0.470 local terms energy: -145.528556 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 4.790 (S_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: 13 Temperature: 1.100000 Total energy: -445.841654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.841654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.358962 (E_RNA) where: Base-Base interactions energy: -338.540 where: short stacking energy: -129.596 Base-Backbone interact. energy: -0.131 local terms energy: -119.687578 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: 12.517 (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: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -478.267556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.267556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.834492 (E_RNA) where: Base-Base interactions energy: -342.634 where: short stacking energy: -126.367 Base-Backbone interact. energy: -0.006 local terms energy: -140.194989 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 4.567 (S_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: 13 Temperature: 1.200000 Total energy: -476.493670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.493670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.175354 (E_RNA) where: Base-Base interactions energy: -356.584 where: short stacking energy: -138.672 Base-Backbone interact. energy: -1.063 local terms energy: -122.528633 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -554.483497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.483497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.283688 (E_RNA) where: Base-Base interactions energy: -412.885 where: short stacking energy: -156.608 Base-Backbone interact. energy: -0.092 local terms energy: -142.306900 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -46.226 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: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -415.207683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.207683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.506096 (E_RNA) where: Base-Base interactions energy: -312.553 where: short stacking energy: -115.159 Base-Backbone interact. energy: 7.728 local terms energy: -115.680927 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -31.157 Dist. restrs. and SS energy: 5.298 (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: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -402.019209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.019209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.513182 (E_RNA) where: Base-Base interactions energy: -297.751 where: short stacking energy: -110.059 Base-Backbone interact. energy: -1.588 local terms energy: -113.173901 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 10.494 (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: 14 Temperature: 0.900000 Total energy: -542.577479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.577479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.510957 (E_RNA) where: Base-Base interactions energy: -394.768 where: short stacking energy: -154.895 Base-Backbone interact. energy: -0.568 local terms energy: -148.174266 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -544.630465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.630465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.587621 (E_RNA) where: Base-Base interactions energy: -402.567 where: short stacking energy: -151.323 Base-Backbone interact. energy: -0.578 local terms energy: -142.442369 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -520.407419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.407419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.468131 (E_RNA) where: Base-Base interactions energy: -382.676 where: short stacking energy: -145.916 Base-Backbone interact. energy: -0.853 local terms energy: -141.938428 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -498.630583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.630583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.582228 (E_RNA) where: Base-Base interactions energy: -365.917 where: short stacking energy: -143.142 Base-Backbone interact. energy: -0.608 local terms energy: -134.056646 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 1.952 (S_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: 14 Temperature: 1.100000 Total energy: -489.410987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.410987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.111411 (E_RNA) where: Base-Base interactions energy: -356.723 where: short stacking energy: -128.588 Base-Backbone interact. energy: -0.065 local terms energy: -134.322817 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -427.320409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.320409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.892186 (E_RNA) where: Base-Base interactions energy: -316.759 where: short stacking energy: -122.240 Base-Backbone interact. energy: -0.269 local terms energy: -122.863892 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 12.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -554.783176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.783176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.675319 (E_RNA) where: Base-Base interactions energy: -414.469 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.017 local terms energy: -141.189079 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -487.274830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.274830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.876790 (E_RNA) where: Base-Base interactions energy: -367.843 where: short stacking energy: -138.581 Base-Backbone interact. energy: -1.200 local terms energy: -122.834166 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -420.515360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.515360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.178644 (E_RNA) where: Base-Base interactions energy: -310.474 where: short stacking energy: -115.405 Base-Backbone interact. energy: -0.716 local terms energy: -117.989246 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -31.951 Dist. restrs. and SS energy: 8.663 (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: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -475.505432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.505432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.864148 (E_RNA) where: Base-Base interactions energy: -359.143 where: short stacking energy: -137.615 Base-Backbone interact. energy: -0.984 local terms energy: -119.736757 where: bonds (distance) C4'-P energy: -10.603 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 4.359 (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: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -542.382403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.382403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.281740 (E_RNA) where: Base-Base interactions energy: -400.619 where: short stacking energy: -153.696 Base-Backbone interact. energy: -0.048 local terms energy: -143.614692 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 1.899 (S_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: 15 Temperature: 0.950000 Total energy: -536.073547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.073547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.105877 (E_RNA) where: Base-Base interactions energy: -402.954 where: short stacking energy: -154.528 Base-Backbone interact. energy: -0.273 local terms energy: -134.879627 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -516.063230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.063230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.237557 (E_RNA) where: Base-Base interactions energy: -378.538 where: short stacking energy: -142.938 Base-Backbone interact. energy: 0.365 local terms energy: -142.063867 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 4.174 (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: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -518.692426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.692426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.238620 (E_RNA) where: Base-Base interactions energy: -367.154 where: short stacking energy: -128.208 Base-Backbone interact. energy: -0.116 local terms energy: -151.968671 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -38.251 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: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -466.958138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.958138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.353419 (E_RNA) where: Base-Base interactions energy: -350.463 where: short stacking energy: -130.069 Base-Backbone interact. energy: -0.214 local terms energy: -119.676955 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -36.350 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: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -559.155421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.155421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.267382 (E_RNA) where: Base-Base interactions energy: -427.194 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.001 local terms energy: -132.071854 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -46.933 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: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -431.661859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.661859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.584764 (E_RNA) where: Base-Base interactions energy: -320.785 where: short stacking energy: -134.545 Base-Backbone interact. energy: -0.061 local terms energy: -126.738820 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 15.923 (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: 15 Temperature: 1.250000 Total energy: -477.859178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.859178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.940620 (E_RNA) where: Base-Base interactions energy: -357.773 where: short stacking energy: -132.778 Base-Backbone interact. energy: -1.843 local terms energy: -125.324396 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -423.346973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.346973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.721245 (E_RNA) where: Base-Base interactions energy: -323.038 where: short stacking energy: -120.746 Base-Backbone interact. energy: -0.942 local terms energy: -104.740984 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 5.374 (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: 15 Temperature: 1.350000 Total energy: -474.223261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.223261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.527973 (E_RNA) where: Base-Base interactions energy: -360.176 where: short stacking energy: -133.156 Base-Backbone interact. energy: 0.457 local terms energy: -122.808749 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 8.305 (S_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: 16 Temperature: 0.900000 Total energy: -547.149577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.149577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.918107 (E_RNA) where: Base-Base interactions energy: -396.054 where: short stacking energy: -150.689 Base-Backbone interact. energy: -0.082 local terms energy: -151.782172 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -535.170319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.170319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.451196 (E_RNA) where: Base-Base interactions energy: -389.774 where: short stacking energy: -147.432 Base-Backbone interact. energy: 2.176 local terms energy: -149.852246 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -36.558 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: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -532.127002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.127002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.324442 (E_RNA) where: Base-Base interactions energy: -405.125 where: short stacking energy: -147.034 Base-Backbone interact. energy: -0.174 local terms energy: -127.025277 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -38.914 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: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -504.233769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.233769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.452464 (E_RNA) where: Base-Base interactions energy: -365.216 where: short stacking energy: -138.150 Base-Backbone interact. energy: -1.636 local terms energy: -145.600355 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 8.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -567.490225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.490225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.599819 (E_RNA) where: Base-Base interactions energy: -430.154 where: short stacking energy: -165.099 Base-Backbone interact. energy: -0.004 local terms energy: -138.303869 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -466.149629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.149629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.230952 (E_RNA) where: Base-Base interactions energy: -339.287 where: short stacking energy: -124.526 Base-Backbone interact. energy: -0.259 local terms energy: -129.685305 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -469.369369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.369369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.732127 (E_RNA) where: Base-Base interactions energy: -346.898 where: short stacking energy: -129.690 Base-Backbone interact. energy: -0.611 local terms energy: -125.223131 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 3.363 (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: 16 Temperature: 1.250000 Total energy: -419.353094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.353094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.424840 (E_RNA) where: Base-Base interactions energy: -322.700 where: short stacking energy: -125.969 Base-Backbone interact. energy: 1.443 local terms energy: -117.086861 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: 18.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -467.591913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.591913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.788836 (E_RNA) where: Base-Base interactions energy: -339.087 where: short stacking energy: -128.615 Base-Backbone interact. energy: -0.057 local terms energy: -135.644849 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -410.609211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.609211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.845941 (E_RNA) where: Base-Base interactions energy: -303.958 where: short stacking energy: -109.197 Base-Backbone interact. energy: 1.830 local terms energy: -118.717963 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -30.880 Dist. restrs. and SS energy: 10.237 (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: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -557.314101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.314101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.732371 (E_RNA) where: Base-Base interactions energy: -406.883 where: short stacking energy: -152.377 Base-Backbone interact. energy: -0.290 local terms energy: -151.559187 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -547.476711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.476711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.599099 (E_RNA) where: Base-Base interactions energy: -397.233 where: short stacking energy: -149.647 Base-Backbone interact. energy: 0.923 local terms energy: -152.288812 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -530.301900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.301900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.456813 (E_RNA) where: Base-Base interactions energy: -390.573 where: short stacking energy: -140.616 Base-Backbone interact. energy: -0.062 local terms energy: -141.821840 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -570.487577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.487577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.761536 (E_RNA) where: Base-Base interactions energy: -429.439 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.042 local terms energy: -141.280411 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -48.266 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: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -499.853590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.853590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.437243 (E_RNA) where: Base-Base interactions energy: -373.046 where: short stacking energy: -145.356 Base-Backbone interact. energy: -0.559 local terms energy: -130.832047 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 4.584 (S_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: 17 Temperature: 1.150000 Total energy: -481.381014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.381014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.143973 (E_RNA) where: Base-Base interactions energy: -362.015 where: short stacking energy: -127.818 Base-Backbone interact. energy: -1.035 local terms energy: -122.094504 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -454.026404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.026404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.176435 (E_RNA) where: Base-Base interactions energy: -336.477 where: short stacking energy: -124.075 Base-Backbone interact. energy: -0.035 local terms energy: -119.664681 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -490.604163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.604163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.255651 (E_RNA) where: Base-Base interactions energy: -368.546 where: short stacking energy: -130.356 Base-Backbone interact. energy: 0.041 local terms energy: -124.280519 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -421.735409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.735409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.701333 (E_RNA) where: Base-Base interactions energy: -321.649 where: short stacking energy: -117.326 Base-Backbone interact. energy: -0.085 local terms energy: -110.967621 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 10.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -414.806082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.806082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.362966 (E_RNA) where: Base-Base interactions energy: -296.439 where: short stacking energy: -106.692 Base-Backbone interact. energy: 1.050 local terms energy: -127.973627 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 8.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -551.629281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.629281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.964269 (E_RNA) where: Base-Base interactions energy: -406.728 where: short stacking energy: -157.343 Base-Backbone interact. energy: -0.571 local terms energy: -145.665439 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -40.695 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: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -537.991369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.991369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.335910 (E_RNA) where: Base-Base interactions energy: -397.804 where: short stacking energy: -148.662 Base-Backbone interact. energy: 1.893 local terms energy: -142.424883 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -35.111 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: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -585.338655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.338655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.491958 (E_RNA) where: Base-Base interactions energy: -434.177 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.042 local terms energy: -151.272780 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -518.793071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.793071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.966194 (E_RNA) where: Base-Base interactions energy: -376.216 where: short stacking energy: -146.726 Base-Backbone interact. energy: -0.167 local terms energy: -145.489007 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -490.584927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.584927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.219910 (E_RNA) where: Base-Base interactions energy: -364.091 where: short stacking energy: -137.827 Base-Backbone interact. energy: -0.557 local terms energy: -130.693848 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -495.347335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.347335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.022336 (E_RNA) where: Base-Base interactions energy: -371.015 where: short stacking energy: -143.047 Base-Backbone interact. energy: -0.250 local terms energy: -133.757689 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 9.675 (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: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -459.241225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.241225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.002433 (E_RNA) where: Base-Base interactions energy: -333.613 where: short stacking energy: -120.742 Base-Backbone interact. energy: -0.131 local terms energy: -128.258609 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: 2.761 (S_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: 18 Temperature: 1.250000 Total energy: -465.516484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.516484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.236315 (E_RNA) where: Base-Base interactions energy: -343.369 where: short stacking energy: -131.381 Base-Backbone interact. energy: 0.538 local terms energy: -131.405359 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -35.595 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: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -426.914956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.914956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.386153 (E_RNA) where: Base-Base interactions energy: -302.093 where: short stacking energy: -114.130 Base-Backbone interact. energy: -0.991 local terms energy: -135.302021 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: 11.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -401.393222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.393222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.503830 (E_RNA) where: Base-Base interactions energy: -313.831 where: short stacking energy: -116.801 Base-Backbone interact. energy: -0.088 local terms energy: -101.585358 where: bonds (distance) C4'-P energy: -6.905 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 14.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -552.610978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.610978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.073965 (E_RNA) where: Base-Base interactions energy: -403.166 where: short stacking energy: -154.571 Base-Backbone interact. energy: -0.170 local terms energy: -150.738340 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -40.738 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: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -594.876925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.876925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.365952 (E_RNA) where: Base-Base interactions energy: -433.932 where: short stacking energy: -172.473 Base-Backbone interact. energy: -0.006 local terms energy: -162.073548 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -533.770277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.770277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.598641 (E_RNA) where: Base-Base interactions energy: -393.478 where: short stacking energy: -150.399 Base-Backbone interact. energy: -0.400 local terms energy: -143.721535 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -521.404882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.404882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.794591 (E_RNA) where: Base-Base interactions energy: -378.481 where: short stacking energy: -143.058 Base-Backbone interact. energy: -0.333 local terms energy: -143.981096 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -40.510 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: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -503.077074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.077074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.372962 (E_RNA) where: Base-Base interactions energy: -367.665 where: short stacking energy: -143.140 Base-Backbone interact. energy: -0.753 local terms energy: -137.955041 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -498.962180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.962180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.835350 (E_RNA) where: Base-Base interactions energy: -365.102 where: short stacking energy: -138.332 Base-Backbone interact. energy: -0.944 local terms energy: -138.789374 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -481.497132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.497132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.129965 (E_RNA) where: Base-Base interactions energy: -353.635 where: short stacking energy: -132.125 Base-Backbone interact. energy: 0.447 local terms energy: -132.942301 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -492.233544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.233544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.167798 (E_RNA) where: Base-Base interactions energy: -360.270 where: short stacking energy: -139.125 Base-Backbone interact. energy: -0.734 local terms energy: -135.163802 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 3.934 (S_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: 19 Temperature: 1.300000 Total energy: -419.867272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.867272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.073895 (E_RNA) where: Base-Base interactions energy: -308.024 where: short stacking energy: -111.972 Base-Backbone interact. energy: 0.190 local terms energy: -122.239745 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -30.605 Dist. restrs. and SS energy: 10.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -417.445007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.445007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.383425 (E_RNA) where: Base-Base interactions energy: -314.134 where: short stacking energy: -111.015 Base-Backbone interact. energy: -1.110 local terms energy: -120.120940 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -32.210 Dist. restrs. and SS energy: 16.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -600.714248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.714248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.869273 (E_RNA) where: Base-Base interactions energy: -431.674 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.005 local terms energy: -169.190591 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -536.024071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.024071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.559245 (E_RNA) where: Base-Base interactions energy: -392.372 where: short stacking energy: -141.869 Base-Backbone interact. energy: -0.312 local terms energy: -143.874634 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -38.815 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: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -531.531141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.531141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.111594 (E_RNA) where: Base-Base interactions energy: -394.114 where: short stacking energy: -146.028 Base-Backbone interact. energy: 0.994 local terms energy: -139.991103 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -39.151 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: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -523.221394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.221394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.966464 (E_RNA) where: Base-Base interactions energy: -400.239 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.434 local terms energy: -128.848576 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 5.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -515.413023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.413023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.426003 (E_RNA) where: Base-Base interactions energy: -376.536 where: short stacking energy: -145.090 Base-Backbone interact. energy: -0.983 local terms energy: -142.907064 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 5.013 (S_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: 20 Temperature: 1.150000 Total energy: -497.552745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.552745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.916376 (E_RNA) where: Base-Base interactions energy: -361.787 where: short stacking energy: -142.713 Base-Backbone interact. energy: -0.962 local terms energy: -142.167811 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 7.364 (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: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -540.974449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.974449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.644333 (E_RNA) where: Base-Base interactions energy: -398.171 where: short stacking energy: -157.050 Base-Backbone interact. energy: -1.045 local terms energy: -142.428445 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -41.435 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: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -478.195309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.195309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.864234 (E_RNA) where: Base-Base interactions energy: -360.577 where: short stacking energy: -134.933 Base-Backbone interact. energy: 1.023 local terms energy: -127.310292 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 8.669 (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: 20 Temperature: 1.300000 Total energy: -427.007924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.007924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.838154 (E_RNA) where: Base-Base interactions energy: -320.023 where: short stacking energy: -126.386 Base-Backbone interact. energy: 0.675 local terms energy: -118.489823 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 10.830 (S_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: 20 Temperature: 1.350000 Total energy: -430.483175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.483175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.977318 (E_RNA) where: Base-Base interactions energy: -328.376 where: short stacking energy: -123.472 Base-Backbone interact. energy: 2.281 local terms energy: -126.676750 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 21.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -615.052370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.052370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.194105 (E_RNA) where: Base-Base interactions energy: -446.350 where: short stacking energy: -174.867 Base-Backbone interact. energy: -0.017 local terms energy: -168.875868 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -553.194318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.194318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.941556 (E_RNA) where: Base-Base interactions energy: -403.029 where: short stacking energy: -150.688 Base-Backbone interact. energy: -0.100 local terms energy: -150.812402 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -40.524 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: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -543.325101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.325101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.672305 (E_RNA) where: Base-Base interactions energy: -395.900 where: short stacking energy: -149.899 Base-Backbone interact. energy: -0.366 local terms energy: -152.405996 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 5.347 (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: 21 Temperature: 1.050000 Total energy: -532.686149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.686149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.492026 (E_RNA) where: Base-Base interactions energy: -394.683 where: short stacking energy: -153.287 Base-Backbone interact. energy: -1.017 local terms energy: -138.792779 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 1.806 (S_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: 21 Temperature: 1.100000 Total energy: -506.863082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.863082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.499175 (E_RNA) where: Base-Base interactions energy: -381.448 where: short stacking energy: -135.205 Base-Backbone interact. energy: -0.443 local terms energy: -126.881541 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -552.143819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.143819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.826151 (E_RNA) where: Base-Base interactions energy: -409.499 where: short stacking energy: -153.828 Base-Backbone interact. energy: -0.646 local terms energy: -142.680366 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -43.898 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: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -469.769796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.769796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.335764 (E_RNA) where: Base-Base interactions energy: -357.658 where: short stacking energy: -137.103 Base-Backbone interact. energy: 0.402 local terms energy: -122.537141 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 9.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -458.530940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.530940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.491012 (E_RNA) where: Base-Base interactions energy: -335.565 where: short stacking energy: -132.376 Base-Backbone interact. energy: -0.403 local terms energy: -126.523181 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 3.960 (S_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: 21 Temperature: 1.300000 Total energy: -465.527959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.527959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.734119 (E_RNA) where: Base-Base interactions energy: -328.421 where: short stacking energy: -134.525 Base-Backbone interact. energy: -0.231 local terms energy: -146.081575 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: 9.206 (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: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -412.348435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.348435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.348027 (E_RNA) where: Base-Base interactions energy: -301.958 where: short stacking energy: -119.468 Base-Backbone interact. energy: -0.551 local terms energy: -132.507855 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -32.490 Dist. restrs. and SS energy: 22.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -615.914932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.914932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.091038 (E_RNA) where: Base-Base interactions energy: -449.760 where: short stacking energy: -177.759 Base-Backbone interact. energy: -0.042 local terms energy: -167.023544 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -547.675376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.675376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.482530 (E_RNA) where: Base-Base interactions energy: -400.806 where: short stacking energy: -149.542 Base-Backbone interact. energy: -0.274 local terms energy: -148.402962 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -39.860 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: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -540.828617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.828617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.585949 (E_RNA) where: Base-Base interactions energy: -391.186 where: short stacking energy: -148.278 Base-Backbone interact. energy: -0.063 local terms energy: -151.337140 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 1.757 (S_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: 22 Temperature: 1.050000 Total energy: -517.726801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.726801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.333444 (E_RNA) where: Base-Base interactions energy: -371.154 where: short stacking energy: -141.727 Base-Backbone interact. energy: -1.356 local terms energy: -150.823023 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 5.607 (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: 22 Temperature: 1.100000 Total energy: -569.563443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.563443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.721891 (E_RNA) where: Base-Base interactions energy: -425.182 where: short stacking energy: -155.449 Base-Backbone interact. energy: -0.777 local terms energy: -143.762671 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -44.476 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: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -494.821170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.821170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.094139 (E_RNA) where: Base-Base interactions energy: -358.436 where: short stacking energy: -141.778 Base-Backbone interact. energy: 0.852 local terms energy: -145.510520 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 8.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -471.509010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.509010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.967991 (E_RNA) where: Base-Base interactions energy: -340.122 where: short stacking energy: -128.038 Base-Backbone interact. energy: 0.777 local terms energy: -137.623465 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -31.714 Dist. restrs. and SS energy: 5.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -481.107785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.107785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.720268 (E_RNA) where: Base-Base interactions energy: -354.763 where: short stacking energy: -135.680 Base-Backbone interact. energy: 0.486 local terms energy: -129.442715 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 2.612 (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: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -490.865159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.865159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.683593 (E_RNA) where: Base-Base interactions energy: -373.318 where: short stacking energy: -140.103 Base-Backbone interact. energy: -0.270 local terms energy: -120.095629 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -36.981 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: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -420.835870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.835870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.505416 (E_RNA) where: Base-Base interactions energy: -310.729 where: short stacking energy: -119.144 Base-Backbone interact. energy: -1.316 local terms energy: -128.460895 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 19.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -612.650984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.650984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.950719 (E_RNA) where: Base-Base interactions energy: -447.024 where: short stacking energy: -177.572 Base-Backbone interact. energy: -0.000 local terms energy: -165.926141 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -544.815360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.815360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.114373 (E_RNA) where: Base-Base interactions energy: -401.548 where: short stacking energy: -152.826 Base-Backbone interact. energy: -0.158 local terms energy: -145.407952 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 2.299 (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: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -544.328161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.328161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.556541 (E_RNA) where: Base-Base interactions energy: -398.403 where: short stacking energy: -152.526 Base-Backbone interact. energy: -0.039 local terms energy: -148.115005 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 2.228 (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: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -572.995703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.995703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.355553 (E_RNA) where: Base-Base interactions energy: -422.700 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.734 local terms energy: -149.921343 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -48.413 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: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -516.959140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.959140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.173104 (E_RNA) where: Base-Base interactions energy: -382.268 where: short stacking energy: -144.287 Base-Backbone interact. energy: -0.650 local terms energy: -135.255117 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -487.197768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.197768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.019827 (E_RNA) where: Base-Base interactions energy: -359.614 where: short stacking energy: -136.778 Base-Backbone interact. energy: -0.750 local terms energy: -130.655422 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -474.363120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.363120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.950315 (E_RNA) where: Base-Base interactions energy: -346.618 where: short stacking energy: -121.729 Base-Backbone interact. energy: -0.269 local terms energy: -132.062754 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -542.381224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.381224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.953258 (E_RNA) where: Base-Base interactions energy: -402.567 where: short stacking energy: -150.477 Base-Backbone interact. energy: -0.011 local terms energy: -140.375972 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -459.316378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.316378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.068755 (E_RNA) where: Base-Base interactions energy: -346.257 where: short stacking energy: -135.040 Base-Backbone interact. energy: -0.733 local terms energy: -122.734316 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.655 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -399.229389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.229389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.595462 (E_RNA) where: Base-Base interactions energy: -327.121 where: short stacking energy: -127.353 Base-Backbone interact. energy: 0.318 local terms energy: -87.071982 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -4.866 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 14.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -611.532291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.532291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.847205 (E_RNA) where: Base-Base interactions energy: -449.716 where: short stacking energy: -179.821 Base-Backbone interact. energy: -0.001 local terms energy: -162.129315 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -48.864 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: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -541.381921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.381921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.474392 (E_RNA) where: Base-Base interactions energy: -398.102 where: short stacking energy: -148.626 Base-Backbone interact. energy: -0.448 local terms energy: -143.924633 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 1.092 (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: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -573.239281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.239281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.605432 (E_RNA) where: Base-Base interactions energy: -419.365 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.302 local terms energy: -153.938547 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -545.888222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.888222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.376094 (E_RNA) where: Base-Base interactions energy: -411.106 where: short stacking energy: -156.592 Base-Backbone interact. energy: -1.300 local terms energy: -133.970717 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -39.058 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: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -524.298980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.298980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.321734 (E_RNA) where: Base-Base interactions energy: -384.058 where: short stacking energy: -146.433 Base-Backbone interact. energy: -1.565 local terms energy: -141.698686 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -486.304362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.304362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.748824 (E_RNA) where: Base-Base interactions energy: -360.901 where: short stacking energy: -144.473 Base-Backbone interact. energy: -0.459 local terms energy: -136.413542 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 10.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -550.687469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.687469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.279681 (E_RNA) where: Base-Base interactions energy: -409.621 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.002 local terms energy: -141.656853 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -47.592 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: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -465.506730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.506730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.533349 (E_RNA) where: Base-Base interactions energy: -346.218 where: short stacking energy: -126.712 Base-Backbone interact. energy: 6.662 local terms energy: -129.977915 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 4.027 (S_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: 24 Temperature: 1.300000 Total energy: -477.045072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.045072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.535766 (E_RNA) where: Base-Base interactions energy: -363.312 where: short stacking energy: -145.024 Base-Backbone interact. energy: -0.596 local terms energy: -120.148309 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -433.444094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.444094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.407051 (E_RNA) where: Base-Base interactions energy: -325.725 where: short stacking energy: -122.999 Base-Backbone interact. energy: -0.195 local terms energy: -123.486844 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 15.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -608.715737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.715737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.295619 (E_RNA) where: Base-Base interactions energy: -440.147 where: short stacking energy: -171.575 Base-Backbone interact. energy: -0.003 local terms energy: -169.145111 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -52.446 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: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -577.514983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.514983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.023650 (E_RNA) where: Base-Base interactions energy: -423.470 where: short stacking energy: -160.504 Base-Backbone interact. energy: -0.693 local terms energy: -153.861261 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -530.733844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.733844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.948509 (E_RNA) where: Base-Base interactions energy: -389.735 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.070 local terms energy: -146.143816 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -552.894952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.894952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.257039 (E_RNA) where: Base-Base interactions energy: -410.982 where: short stacking energy: -156.726 Base-Backbone interact. energy: 0.156 local terms energy: -142.431152 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -506.555171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.555171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.093896 (E_RNA) where: Base-Base interactions energy: -372.097 where: short stacking energy: -135.834 Base-Backbone interact. energy: -1.063 local terms energy: -137.934667 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -556.199327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.199327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.451814 (E_RNA) where: Base-Base interactions energy: -410.961 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.001 local terms energy: -145.489265 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -466.558513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.558513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.525691 (E_RNA) where: Base-Base interactions energy: -355.870 where: short stacking energy: -138.317 Base-Backbone interact. energy: 0.071 local terms energy: -116.727002 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 5.967 (S_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: 25 Temperature: 1.250000 Total energy: -473.801372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.801372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.428555 (E_RNA) where: Base-Base interactions energy: -348.852 where: short stacking energy: -136.616 Base-Backbone interact. energy: -0.529 local terms energy: -133.124003 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 8.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -447.400693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.400693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.525134 (E_RNA) where: Base-Base interactions energy: -333.664 where: short stacking energy: -119.933 Base-Backbone interact. energy: -0.160 local terms energy: -117.700850 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -29.177 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -484.961967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.961967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.302355 (E_RNA) where: Base-Base interactions energy: -365.681 where: short stacking energy: -141.484 Base-Backbone interact. energy: -0.032 local terms energy: -134.589344 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 15.340 (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: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -584.314469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.314469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.549066 (E_RNA) where: Base-Base interactions energy: -429.301 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.513 local terms energy: -154.735179 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -44.192 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: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -598.034768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.034768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.291257 (E_RNA) where: Base-Base interactions energy: -437.993 where: short stacking energy: -169.400 Base-Backbone interact. energy: -0.041 local terms energy: -160.257062 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -558.626399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.626399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.009595 (E_RNA) where: Base-Base interactions energy: -418.569 where: short stacking energy: -160.901 Base-Backbone interact. energy: 3.927 local terms energy: -144.367613 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -40.648 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: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -529.986673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.986673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.721121 (E_RNA) where: Base-Base interactions energy: -392.820 where: short stacking energy: -143.791 Base-Backbone interact. energy: -0.170 local terms energy: -138.730937 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 1.734 (S_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: 26 Temperature: 1.100000 Total energy: -568.638019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.638019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.772912 (E_RNA) where: Base-Base interactions energy: -416.773 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.330 local terms energy: -151.670712 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -513.637570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.637570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.460819 (E_RNA) where: Base-Base interactions energy: -375.188 where: short stacking energy: -141.810 Base-Backbone interact. energy: -0.864 local terms energy: -144.409169 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -41.551 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: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -486.325065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.325065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.013325 (E_RNA) where: Base-Base interactions energy: -358.809 where: short stacking energy: -133.718 Base-Backbone interact. energy: -0.760 local terms energy: -135.444652 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 8.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -462.805610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.805610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.903332 (E_RNA) where: Base-Base interactions energy: -344.696 where: short stacking energy: -133.843 Base-Backbone interact. energy: -0.122 local terms energy: -130.197630 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 12.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -504.602434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.602434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.374527 (E_RNA) where: Base-Base interactions energy: -383.838 where: short stacking energy: -146.648 Base-Backbone interact. energy: -0.024 local terms energy: -132.512255 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 11.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -433.213353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.213353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.456636 (E_RNA) where: Base-Base interactions energy: -318.214 where: short stacking energy: -128.757 Base-Backbone interact. energy: -0.092 local terms energy: -123.150580 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 8.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -585.477579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.477579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.715829 (E_RNA) where: Base-Base interactions energy: -431.367 where: short stacking energy: -166.245 Base-Backbone interact. energy: -1.337 local terms energy: -153.011295 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -47.313 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: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -603.901434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.901434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.438657 (E_RNA) where: Base-Base interactions energy: -444.590 where: short stacking energy: -175.789 Base-Backbone interact. energy: -0.126 local terms energy: -159.722889 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -555.807235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.807235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.321506 (E_RNA) where: Base-Base interactions energy: -407.329 where: short stacking energy: -154.911 Base-Backbone interact. energy: -0.300 local terms energy: -148.692301 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -39.284 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: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -575.079977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.079977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.621502 (E_RNA) where: Base-Base interactions energy: -428.716 where: short stacking energy: -168.953 Base-Backbone interact. energy: -0.004 local terms energy: -146.901752 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -49.170 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: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -519.631857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.631857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.562638 (E_RNA) where: Base-Base interactions energy: -378.990 where: short stacking energy: -136.526 Base-Backbone interact. energy: -0.377 local terms energy: -142.196530 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 1.931 (S_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: 27 Temperature: 1.150000 Total energy: -503.152174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.152174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.987273 (E_RNA) where: Base-Base interactions energy: -380.202 where: short stacking energy: -146.403 Base-Backbone interact. energy: -0.540 local terms energy: -135.245561 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 12.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -510.625963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.625963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.371125 (E_RNA) where: Base-Base interactions energy: -378.949 where: short stacking energy: -142.697 Base-Backbone interact. energy: -0.887 local terms energy: -135.534738 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 4.745 (S_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: 27 Temperature: 1.250000 Total energy: -531.711725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.711725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.794672 (E_RNA) where: Base-Base interactions energy: -399.459 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.020 local terms energy: -143.628518 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 11.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -464.371331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.371331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.516566 (E_RNA) where: Base-Base interactions energy: -343.803 where: short stacking energy: -133.298 Base-Backbone interact. energy: -0.884 local terms energy: -124.828642 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 5.145 (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: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -414.637521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.637521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.075369 (E_RNA) where: Base-Base interactions energy: -323.891 where: short stacking energy: -118.706 Base-Backbone interact. energy: 1.695 local terms energy: -96.879968 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -10.480 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 4.438 (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: 28 Temperature: 0.900000 Total energy: -605.841077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.841077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.992866 (E_RNA) where: Base-Base interactions energy: -446.538 where: short stacking energy: -171.120 Base-Backbone interact. energy: -0.007 local terms energy: -159.447524 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -48.753 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: 28 Temperature: 0.950000 Total energy: -577.397797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.397797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.705456 (E_RNA) where: Base-Base interactions energy: -432.096 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.204 local terms energy: -145.405184 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -44.713 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: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -589.991686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.991686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.175546 (E_RNA) where: Base-Base interactions energy: -434.763 where: short stacking energy: -167.835 Base-Backbone interact. energy: -0.001 local terms energy: -155.411687 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -554.929402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.929402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.389436 (E_RNA) where: Base-Base interactions energy: -415.024 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.478 local terms energy: -139.887362 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -42.317 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: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -532.211395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.211395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.592841 (E_RNA) where: Base-Base interactions energy: -393.825 where: short stacking energy: -149.323 Base-Backbone interact. energy: -0.307 local terms energy: -143.461319 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 5.381 (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: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -513.092850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.092850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.405410 (E_RNA) where: Base-Base interactions energy: -378.791 where: short stacking energy: -148.363 Base-Backbone interact. energy: -0.258 local terms energy: -138.356176 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 4.313 (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: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -515.637885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.637885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.955682 (E_RNA) where: Base-Base interactions energy: -392.639 where: short stacking energy: -151.177 Base-Backbone interact. energy: -0.004 local terms energy: -138.315035 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 14.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -506.277909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.277909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.622494 (E_RNA) where: Base-Base interactions energy: -382.268 where: short stacking energy: -150.168 Base-Backbone interact. energy: 0.916 local terms energy: -131.270046 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 6.345 (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: 28 Temperature: 1.300000 Total energy: -443.067845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.067845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.238555 (E_RNA) where: Base-Base interactions energy: -334.254 where: short stacking energy: -121.401 Base-Backbone interact. energy: 0.943 local terms energy: -115.927817 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 6.171 (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: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -444.025006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.025006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.990961 (E_RNA) where: Base-Base interactions energy: -346.405 where: short stacking energy: -132.735 Base-Backbone interact. energy: -1.259 local terms energy: -102.326896 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 5.966 (S_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: 29 Temperature: 0.900000 Total energy: -617.361924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.361924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.533375 (E_RNA) where: Base-Base interactions energy: -452.128 where: short stacking energy: -176.255 Base-Backbone interact. energy: -0.010 local terms energy: -165.394944 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -49.615 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: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -584.034582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.034582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.513700 (E_RNA) where: Base-Base interactions energy: -423.756 where: short stacking energy: -165.607 Base-Backbone interact. energy: -1.030 local terms energy: -159.727633 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -45.272 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: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -587.903118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.903118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.044928 (E_RNA) where: Base-Base interactions energy: -432.047 where: short stacking energy: -168.227 Base-Backbone interact. energy: 0.563 local terms energy: -156.561246 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -531.031176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.031176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.310409 (E_RNA) where: Base-Base interactions energy: -383.223 where: short stacking energy: -146.753 Base-Backbone interact. energy: -1.064 local terms energy: -151.023767 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -544.082544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.082544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.437106 (E_RNA) where: Base-Base interactions energy: -406.138 where: short stacking energy: -152.432 Base-Backbone interact. energy: -0.564 local terms energy: -137.734317 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -39.616 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: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -525.797542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.797542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.408811 (E_RNA) where: Base-Base interactions energy: -388.416 where: short stacking energy: -156.389 Base-Backbone interact. energy: -0.003 local terms energy: -147.206852 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 9.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -494.260665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.260665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.189436 (E_RNA) where: Base-Base interactions energy: -362.025 where: short stacking energy: -135.750 Base-Backbone interact. energy: -1.280 local terms energy: -135.883980 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 4.929 (S_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: 29 Temperature: 1.250000 Total energy: -486.382901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.382901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.237538 (E_RNA) where: Base-Base interactions energy: -360.319 where: short stacking energy: -131.412 Base-Backbone interact. energy: -0.716 local terms energy: -129.202873 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -463.673387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.673387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.610276 (E_RNA) where: Base-Base interactions energy: -337.652 where: short stacking energy: -124.113 Base-Backbone interact. energy: -1.766 local terms energy: -131.192470 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 6.937 (S_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: 29 Temperature: 1.350000 Total energy: -439.755296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.755296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.076218 (E_RNA) where: Base-Base interactions energy: -326.553 where: short stacking energy: -120.416 Base-Backbone interact. energy: -0.502 local terms energy: -124.020932 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 11.321 (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: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -583.328055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.328055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.461346 (E_RNA) where: Base-Base interactions energy: -435.515 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.748 local terms energy: -147.199095 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -42.743 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: 30 Temperature: 0.950000 Total energy: -616.928598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.928598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.079311 (E_RNA) where: Base-Base interactions energy: -452.334 where: short stacking energy: -176.530 Base-Backbone interact. energy: -0.004 local terms energy: -164.741734 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -599.415709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.415709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.638630 (E_RNA) where: Base-Base interactions energy: -436.583 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.045 local terms energy: -163.011145 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -52.788 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: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -532.446420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.446420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.645813 (E_RNA) where: Base-Base interactions energy: -394.367 where: short stacking energy: -153.514 Base-Backbone interact. energy: 1.504 local terms energy: -140.782930 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -40.840 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: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -536.715941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.715941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.347742 (E_RNA) where: Base-Base interactions energy: -405.467 where: short stacking energy: -160.607 Base-Backbone interact. energy: 0.095 local terms energy: -143.976111 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 12.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -522.635437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.635437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.202122 (E_RNA) where: Base-Base interactions energy: -386.695 where: short stacking energy: -141.042 Base-Backbone interact. energy: 1.588 local terms energy: -138.095200 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -38.685 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: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -501.925553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.925553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.669021 (E_RNA) where: Base-Base interactions energy: -364.941 where: short stacking energy: -138.493 Base-Backbone interact. energy: -0.446 local terms energy: -142.282095 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 5.743 (S_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: 30 Temperature: 1.250000 Total energy: -481.234226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.234226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.663202 (E_RNA) where: Base-Base interactions energy: -348.978 where: short stacking energy: -132.531 Base-Backbone interact. energy: -0.442 local terms energy: -138.243539 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -449.464471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.464471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.126723 (E_RNA) where: Base-Base interactions energy: -324.197 where: short stacking energy: -126.721 Base-Backbone interact. energy: -1.071 local terms energy: -134.858157 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -33.752 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: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -467.060021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.060021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.827264 (E_RNA) where: Base-Base interactions energy: -341.105 where: short stacking energy: -125.011 Base-Backbone interact. energy: -0.560 local terms energy: -129.161922 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 3.767 (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: 31 Temperature: 0.900000 Total energy: -590.301433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.301433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.592889 (E_RNA) where: Base-Base interactions energy: -431.510 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.611 local terms energy: -158.472287 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -45.675 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: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -607.513545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.513545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.631418 (E_RNA) where: Base-Base interactions energy: -440.697 where: short stacking energy: -174.611 Base-Backbone interact. energy: -0.001 local terms energy: -166.933814 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -609.243975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.243975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.307719 (E_RNA) where: Base-Base interactions energy: -442.140 where: short stacking energy: -174.263 Base-Backbone interact. energy: -0.122 local terms energy: -167.045620 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -51.925 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: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -542.354649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.354649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.011023 (E_RNA) where: Base-Base interactions energy: -403.289 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.348 local terms energy: -152.373821 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 13.656 (S_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: 31 Temperature: 1.100000 Total energy: -520.121111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.121111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.383732 (E_RNA) where: Base-Base interactions energy: -378.275 where: short stacking energy: -143.540 Base-Backbone interact. energy: -0.850 local terms energy: -142.258607 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -40.566 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: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -503.477058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.477058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.166161 (E_RNA) where: Base-Base interactions energy: -372.692 where: short stacking energy: -142.071 Base-Backbone interact. energy: 0.070 local terms energy: -135.544610 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -513.426657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.426657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.449517 (E_RNA) where: Base-Base interactions energy: -394.238 where: short stacking energy: -149.410 Base-Backbone interact. energy: 3.124 local terms energy: -127.335916 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -451.562133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.562133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.001903 (E_RNA) where: Base-Base interactions energy: -334.879 where: short stacking energy: -123.633 Base-Backbone interact. energy: 2.248 local terms energy: -129.370914 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 10.440 (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: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -476.992168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.992168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.237392 (E_RNA) where: Base-Base interactions energy: -357.032 where: short stacking energy: -133.181 Base-Backbone interact. energy: 2.408 local terms energy: -126.612752 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -419.929979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.929979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.651128 (E_RNA) where: Base-Base interactions energy: -317.146 where: short stacking energy: -117.902 Base-Backbone interact. energy: -0.161 local terms energy: -106.344788 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -607.492575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.492575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.721017 (E_RNA) where: Base-Base interactions energy: -443.309 where: short stacking energy: -170.869 Base-Backbone interact. energy: -0.002 local terms energy: -164.410386 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -586.023489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.023489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.119167 (E_RNA) where: Base-Base interactions energy: -429.047 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.662 local terms energy: -156.409998 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -47.205 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: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -600.453905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.453905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.646189 (E_RNA) where: Base-Base interactions energy: -442.259 where: short stacking energy: -171.360 Base-Backbone interact. energy: -0.001 local terms energy: -158.386073 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.216 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: 32 Temperature: 1.050000 Total energy: -529.896169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.896169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.764252 (E_RNA) where: Base-Base interactions energy: -388.326 where: short stacking energy: -152.408 Base-Backbone interact. energy: -0.010 local terms energy: -154.427864 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 12.868 (S_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: 32 Temperature: 1.100000 Total energy: -530.462866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.462866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.916364 (E_RNA) where: Base-Base interactions energy: -392.703 where: short stacking energy: -144.603 Base-Backbone interact. energy: -1.037 local terms energy: -141.176497 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 4.453 (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: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -497.211683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.211683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.346246 (E_RNA) where: Base-Base interactions energy: -370.627 where: short stacking energy: -149.086 Base-Backbone interact. energy: -0.233 local terms energy: -131.486017 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -511.454687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.454687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.479929 (E_RNA) where: Base-Base interactions energy: -377.290 where: short stacking energy: -141.859 Base-Backbone interact. energy: -0.807 local terms energy: -137.382881 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 4.025 (S_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: 32 Temperature: 1.250000 Total energy: -453.196442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.196442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.730617 (E_RNA) where: Base-Base interactions energy: -339.849 where: short stacking energy: -127.502 Base-Backbone interact. energy: -0.241 local terms energy: -117.640244 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 4.534 (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: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -461.326225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.326225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.726824 (E_RNA) where: Base-Base interactions energy: -342.493 where: short stacking energy: -137.621 Base-Backbone interact. energy: 0.122 local terms energy: -129.356135 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 10.401 (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: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -430.463966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.463966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.236380 (E_RNA) where: Base-Base interactions energy: -325.886 where: short stacking energy: -118.430 Base-Backbone interact. energy: -0.511 local terms energy: -106.840224 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 2.772 (S_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: 33 Temperature: 0.900000 Total energy: -609.064697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.064697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.465193 (E_RNA) where: Base-Base interactions energy: -447.529 where: short stacking energy: -176.900 Base-Backbone interact. energy: -0.001 local terms energy: -161.936099 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -50.682 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: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -612.536823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.536823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.770359 (E_RNA) where: Base-Base interactions energy: -448.717 where: short stacking energy: -174.952 Base-Backbone interact. energy: -0.240 local terms energy: -163.813513 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -50.435 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: 33 Temperature: 1.000000 Total energy: -572.479492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.479492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.497995 (E_RNA) where: Base-Base interactions energy: -423.279 where: short stacking energy: -168.629 Base-Backbone interact. energy: -1.545 local terms energy: -147.673953 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -544.770852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.770852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.380739 (E_RNA) where: Base-Base interactions energy: -402.312 where: short stacking energy: -153.423 Base-Backbone interact. energy: -0.429 local terms energy: -142.640294 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -41.691 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: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -537.170971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.170971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.662383 (E_RNA) where: Base-Base interactions energy: -401.298 where: short stacking energy: -153.661 Base-Backbone interact. energy: 0.493 local terms energy: -153.856645 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 17.491 (S_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: 33 Temperature: 1.150000 Total energy: -534.714754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.714754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.416863 (E_RNA) where: Base-Base interactions energy: -401.303 where: short stacking energy: -150.412 Base-Backbone interact. energy: 1.187 local terms energy: -135.301279 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -37.828 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: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -486.958532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.958532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.077834 (E_RNA) where: Base-Base interactions energy: -375.198 where: short stacking energy: -142.539 Base-Backbone interact. energy: -0.119 local terms energy: -115.761046 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 4.119 (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: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -486.047912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.047912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.143430 (E_RNA) where: Base-Base interactions energy: -365.260 where: short stacking energy: -136.956 Base-Backbone interact. energy: -1.512 local terms energy: -123.371662 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -458.386333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.386333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.516160 (E_RNA) where: Base-Base interactions energy: -339.153 where: short stacking energy: -125.085 Base-Backbone interact. energy: -0.214 local terms energy: -122.149623 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -419.075613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.075613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.132188 (E_RNA) where: Base-Base interactions energy: -305.864 where: short stacking energy: -112.844 Base-Backbone interact. energy: -0.050 local terms energy: -120.217262 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -612.237270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.237270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.238562 (E_RNA) where: Base-Base interactions energy: -448.366 where: short stacking energy: -173.435 Base-Backbone interact. energy: -0.004 local terms energy: -163.868933 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -52.798 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -605.367264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.367264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.691648 (E_RNA) where: Base-Base interactions energy: -443.799 where: short stacking energy: -176.873 Base-Backbone interact. energy: -0.001 local terms energy: -161.891564 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -574.836504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.836504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.025226 (E_RNA) where: Base-Base interactions energy: -417.968 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.957 local terms energy: -156.100515 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -48.309 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: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -539.527355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.527355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.711602 (E_RNA) where: Base-Base interactions energy: -410.426 where: short stacking energy: -150.002 Base-Backbone interact. energy: -0.853 local terms energy: -128.432747 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -545.374553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.374553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.838252 (E_RNA) where: Base-Base interactions energy: -400.579 where: short stacking energy: -147.210 Base-Backbone interact. energy: -0.553 local terms energy: -144.706783 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -525.424801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.424801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.897546 (E_RNA) where: Base-Base interactions energy: -405.145 where: short stacking energy: -157.781 Base-Backbone interact. energy: 0.075 local terms energy: -136.009216 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 15.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -501.403604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.403604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.276291 (E_RNA) where: Base-Base interactions energy: -376.329 where: short stacking energy: -143.440 Base-Backbone interact. energy: -0.816 local terms energy: -130.131856 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -476.525911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.525911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.975301 (E_RNA) where: Base-Base interactions energy: -354.644 where: short stacking energy: -143.314 Base-Backbone interact. energy: -0.168 local terms energy: -127.163358 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 5.449 (S_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: 34 Temperature: 1.300000 Total energy: -463.059040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.059040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.132058 (E_RNA) where: Base-Base interactions energy: -347.983 where: short stacking energy: -127.698 Base-Backbone interact. energy: -2.347 local terms energy: -115.802146 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -430.573819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.573819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.416845 (E_RNA) where: Base-Base interactions energy: -331.046 where: short stacking energy: -113.990 Base-Backbone interact. energy: 1.839 local terms energy: -108.209949 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -30.237 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -616.424817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.424817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.531299 (E_RNA) where: Base-Base interactions energy: -452.195 where: short stacking energy: -176.488 Base-Backbone interact. energy: -0.000 local terms energy: -164.335931 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -51.979 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: 35 Temperature: 0.950000 Total energy: -597.270162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.270162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.407173 (E_RNA) where: Base-Base interactions energy: -438.119 where: short stacking energy: -169.228 Base-Backbone interact. energy: -0.003 local terms energy: -159.286055 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -583.351691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.351691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.658380 (E_RNA) where: Base-Base interactions energy: -429.629 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.905 local terms energy: -153.124313 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -557.886917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.886917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.979372 (E_RNA) where: Base-Base interactions energy: -421.507 where: short stacking energy: -156.391 Base-Backbone interact. energy: -0.558 local terms energy: -135.914784 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -546.536227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.536227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.875414 (E_RNA) where: Base-Base interactions energy: -405.869 where: short stacking energy: -148.808 Base-Backbone interact. energy: 2.816 local terms energy: -143.822192 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -499.288794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.288794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.625423 (E_RNA) where: Base-Base interactions energy: -374.906 where: short stacking energy: -140.104 Base-Backbone interact. energy: 0.014 local terms energy: -128.733055 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -529.385106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.385106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.667925 (E_RNA) where: Base-Base interactions energy: -385.300 where: short stacking energy: -154.663 Base-Backbone interact. energy: -0.002 local terms energy: -156.366006 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 12.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -477.715208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.715208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.446661 (E_RNA) where: Base-Base interactions energy: -354.748 where: short stacking energy: -135.278 Base-Backbone interact. energy: -0.228 local terms energy: -126.470615 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 3.731 (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: 35 Temperature: 1.300000 Total energy: -447.975624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.975624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.128223 (E_RNA) where: Base-Base interactions energy: -333.575 where: short stacking energy: -128.709 Base-Backbone interact. energy: -0.712 local terms energy: -119.026615 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -430.785944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.785944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.653768 (E_RNA) where: Base-Base interactions energy: -320.803 where: short stacking energy: -115.538 Base-Backbone interact. energy: -1.088 local terms energy: -113.128552 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -611.853362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.853362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.916230 (E_RNA) where: Base-Base interactions energy: -446.621 where: short stacking energy: -174.672 Base-Backbone interact. energy: -0.001 local terms energy: -165.294517 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -599.894918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.894918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.996523 (E_RNA) where: Base-Base interactions energy: -441.074 where: short stacking energy: -172.630 Base-Backbone interact. energy: -0.002 local terms energy: -158.920600 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -49.524 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: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -581.899472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.899472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.282133 (E_RNA) where: Base-Base interactions energy: -430.611 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.677 local terms energy: -150.994585 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -44.642 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: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -556.884392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.884392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.375805 (E_RNA) where: Base-Base interactions energy: -404.021 where: short stacking energy: -147.296 Base-Backbone interact. energy: -0.729 local terms energy: -152.625424 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -549.620421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.620421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.651738 (E_RNA) where: Base-Base interactions energy: -401.936 where: short stacking energy: -154.439 Base-Backbone interact. energy: 1.264 local terms energy: -149.979888 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 1.031 (S_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: 36 Temperature: 1.150000 Total energy: -510.397748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.397748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.136293 (E_RNA) where: Base-Base interactions energy: -387.465 where: short stacking energy: -147.113 Base-Backbone interact. energy: 0.172 local terms energy: -126.842751 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -523.806668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.806668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.618207 (E_RNA) where: Base-Base interactions energy: -396.400 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.066 local terms energy: -140.152243 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 12.812 (S_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: 36 Temperature: 1.250000 Total energy: -477.852220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.852220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.567936 (E_RNA) where: Base-Base interactions energy: -349.037 where: short stacking energy: -129.069 Base-Backbone interact. energy: 0.383 local terms energy: -129.914816 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -34.182 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: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -447.143197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.143197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.444051 (E_RNA) where: Base-Base interactions energy: -326.914 where: short stacking energy: -121.188 Base-Backbone interact. energy: -0.424 local terms energy: -130.178441 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 10.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -440.463263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.463263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.528882 (E_RNA) where: Base-Base interactions energy: -338.074 where: short stacking energy: -124.855 Base-Backbone interact. energy: -0.604 local terms energy: -103.850513 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -607.725744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.725744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.857291 (E_RNA) where: Base-Base interactions energy: -447.444 where: short stacking energy: -177.740 Base-Backbone interact. energy: -0.042 local terms energy: -160.371252 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -603.728717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.728717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.153152 (E_RNA) where: Base-Base interactions energy: -446.263 where: short stacking energy: -173.923 Base-Backbone interact. energy: -0.002 local terms energy: -157.888351 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -585.856698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.856698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.161400 (E_RNA) where: Base-Base interactions energy: -423.469 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.877 local terms energy: -161.815264 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -47.550 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: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -561.254574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.254574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.548742 (E_RNA) where: Base-Base interactions energy: -413.244 where: short stacking energy: -149.006 Base-Backbone interact. energy: -0.400 local terms energy: -147.904964 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -45.940 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: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -531.424433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.424433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.853418 (E_RNA) where: Base-Base interactions energy: -400.337 where: short stacking energy: -144.656 Base-Backbone interact. energy: 0.883 local terms energy: -133.399352 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -523.300289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.300289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.444066 (E_RNA) where: Base-Base interactions energy: -387.714 where: short stacking energy: -151.383 Base-Backbone interact. energy: -0.027 local terms energy: -147.703494 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -46.094 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: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -495.438266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.438266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.159367 (E_RNA) where: Base-Base interactions energy: -360.349 where: short stacking energy: -133.883 Base-Backbone interact. energy: -0.871 local terms energy: -135.939049 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -490.726480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.726480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.437752 (E_RNA) where: Base-Base interactions energy: -369.876 where: short stacking energy: -136.593 Base-Backbone interact. energy: -0.737 local terms energy: -123.825407 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -467.889608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.889608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.274808 (E_RNA) where: Base-Base interactions energy: -356.459 where: short stacking energy: -134.135 Base-Backbone interact. energy: -0.442 local terms energy: -119.505463 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 8.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -446.857313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.857313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.114802 (E_RNA) where: Base-Base interactions energy: -340.822 where: short stacking energy: -118.853 Base-Backbone interact. energy: -0.434 local terms energy: -107.859236 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -603.229398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.229398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.394550 (E_RNA) where: Base-Base interactions energy: -438.216 where: short stacking energy: -171.101 Base-Backbone interact. energy: -0.082 local terms energy: -165.096743 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -601.625231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.625231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.957094 (E_RNA) where: Base-Base interactions energy: -433.330 where: short stacking energy: -169.547 Base-Backbone interact. energy: -0.239 local terms energy: -168.388070 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -49.956 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: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -583.886547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.886547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.133833 (E_RNA) where: Base-Base interactions energy: -436.139 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.271 local terms energy: -147.724040 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -576.537509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.537509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.624358 (E_RNA) where: Base-Base interactions energy: -427.154 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.197 local terms energy: -149.273648 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -44.829 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: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -536.325555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.325555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.286461 (E_RNA) where: Base-Base interactions energy: -393.187 where: short stacking energy: -146.135 Base-Backbone interact. energy: -1.240 local terms energy: -142.858761 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -534.346014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.346014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.423296 (E_RNA) where: Base-Base interactions energy: -408.835 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.322 local terms energy: -137.265919 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 12.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -491.925867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.925867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.814683 (E_RNA) where: Base-Base interactions energy: -355.167 where: short stacking energy: -136.767 Base-Backbone interact. energy: -0.175 local terms energy: -140.473024 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -492.111743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.111743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.754884 (E_RNA) where: Base-Base interactions energy: -361.882 where: short stacking energy: -134.285 Base-Backbone interact. energy: -1.148 local terms energy: -134.724699 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -450.544615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.544615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.648571 (E_RNA) where: Base-Base interactions energy: -332.682 where: short stacking energy: -125.189 Base-Backbone interact. energy: 1.909 local terms energy: -123.875261 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 4.104 (S_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: 38 Temperature: 1.350000 Total energy: -458.208712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.208712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.097343 (E_RNA) where: Base-Base interactions energy: -338.675 where: short stacking energy: -125.342 Base-Backbone interact. energy: -0.438 local terms energy: -125.984286 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 6.889 (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: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -599.572658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.572658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.742264 (E_RNA) where: Base-Base interactions energy: -441.474 where: short stacking energy: -173.013 Base-Backbone interact. energy: -0.004 local terms energy: -158.264599 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -49.530 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: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -598.631279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.631279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.856272 (E_RNA) where: Base-Base interactions energy: -426.624 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.001 local terms energy: -172.230539 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -581.821121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.821121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.018166 (E_RNA) where: Base-Base interactions energy: -425.824 where: short stacking energy: -160.616 Base-Backbone interact. energy: 1.818 local terms energy: -158.012181 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -44.116 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: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -567.085778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.085778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.682122 (E_RNA) where: Base-Base interactions energy: -430.036 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.237 local terms energy: -137.408828 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -539.258273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.258273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.506359 (E_RNA) where: Base-Base interactions energy: -389.158 where: short stacking energy: -145.081 Base-Backbone interact. energy: 0.341 local terms energy: -151.689086 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -41.012 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: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -528.989569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.989569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.997227 (E_RNA) where: Base-Base interactions energy: -385.408 where: short stacking energy: -145.285 Base-Backbone interact. energy: -0.003 local terms energy: -154.586277 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 11.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -500.434058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.434058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.548576 (E_RNA) where: Base-Base interactions energy: -373.748 where: short stacking energy: -138.566 Base-Backbone interact. energy: 0.955 local terms energy: -128.755864 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -470.483076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.483076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.280568 (E_RNA) where: Base-Base interactions energy: -355.507 where: short stacking energy: -142.573 Base-Backbone interact. energy: -0.564 local terms energy: -122.208843 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -444.924155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.924155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.386010 (E_RNA) where: Base-Base interactions energy: -330.226 where: short stacking energy: -121.149 Base-Backbone interact. energy: -0.963 local terms energy: -117.197196 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 3.462 (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: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -475.873007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.873007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.542187 (E_RNA) where: Base-Base interactions energy: -341.127 where: short stacking energy: -131.461 Base-Backbone interact. energy: 0.672 local terms energy: -144.087381 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 8.669 (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: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -610.742243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.742243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.911313 (E_RNA) where: Base-Base interactions energy: -447.050 where: short stacking energy: -173.088 Base-Backbone interact. energy: -0.002 local terms energy: -163.858673 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -52.038 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: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -609.253178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.253178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.597335 (E_RNA) where: Base-Base interactions energy: -448.455 where: short stacking energy: -175.303 Base-Backbone interact. energy: -0.001 local terms energy: -161.141620 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -47.066 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: 40 Temperature: 1.000000 Total energy: -579.024353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.024353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.160178 (E_RNA) where: Base-Base interactions energy: -421.191 where: short stacking energy: -162.093 Base-Backbone interact. energy: -0.681 local terms energy: -157.287752 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -47.294 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: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -564.717402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.717402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.944674 (E_RNA) where: Base-Base interactions energy: -418.548 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.228 local terms energy: -146.168179 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -532.591005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.591005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.813653 (E_RNA) where: Base-Base interactions energy: -400.538 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.232 local terms energy: -146.043065 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 14.223 (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: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -536.735257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.735257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.155227 (E_RNA) where: Base-Base interactions energy: -397.210 where: short stacking energy: -154.290 Base-Backbone interact. energy: -1.236 local terms energy: -139.709594 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -41.656 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: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -490.239455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.239455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.066959 (E_RNA) where: Base-Base interactions energy: -370.687 where: short stacking energy: -145.293 Base-Backbone interact. energy: -0.974 local terms energy: -127.405765 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 8.828 (S_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: 40 Temperature: 1.250000 Total energy: -486.740428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.740428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.551893 (E_RNA) where: Base-Base interactions energy: -367.072 where: short stacking energy: -134.252 Base-Backbone interact. energy: 1.042 local terms energy: -122.521883 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -37.677 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: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -432.654814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.654814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.303149 (E_RNA) where: Base-Base interactions energy: -316.107 where: short stacking energy: -113.139 Base-Backbone interact. energy: -0.505 local terms energy: -120.691366 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -448.076761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.076761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.813793 (E_RNA) where: Base-Base interactions energy: -323.533 where: short stacking energy: -134.541 Base-Backbone interact. energy: -1.690 local terms energy: -131.590034 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 8.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -614.560088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.560088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.647168 (E_RNA) where: Base-Base interactions energy: -442.202 where: short stacking energy: -176.846 Base-Backbone interact. energy: -0.002 local terms energy: -172.443003 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -51.231 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: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -600.826896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.826896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.903576 (E_RNA) where: Base-Base interactions energy: -444.104 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.001 local terms energy: -156.798862 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -50.314 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: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -583.420986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.420986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.825043 (E_RNA) where: Base-Base interactions energy: -423.404 where: short stacking energy: -163.077 Base-Backbone interact. energy: -0.169 local terms energy: -160.252110 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -47.582 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: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -558.062948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.062948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.432906 (E_RNA) where: Base-Base interactions energy: -415.531 where: short stacking energy: -162.368 Base-Backbone interact. energy: -0.584 local terms energy: -142.318265 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -46.483 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: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -537.264962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.264962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.463282 (E_RNA) where: Base-Base interactions energy: -402.517 where: short stacking energy: -153.003 Base-Backbone interact. energy: -0.111 local terms energy: -146.835594 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 12.198 (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: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -518.245437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.245437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.473487 (E_RNA) where: Base-Base interactions energy: -382.308 where: short stacking energy: -143.897 Base-Backbone interact. energy: -0.272 local terms energy: -139.893376 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -500.790674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.790674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.987845 (E_RNA) where: Base-Base interactions energy: -376.756 where: short stacking energy: -141.886 Base-Backbone interact. energy: -1.975 local terms energy: -124.256654 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -485.129299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.129299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.946497 (E_RNA) where: Base-Base interactions energy: -356.594 where: short stacking energy: -140.326 Base-Backbone interact. energy: -0.353 local terms energy: -132.999940 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -452.161010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.161010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.897654 (E_RNA) where: Base-Base interactions energy: -332.456 where: short stacking energy: -124.991 Base-Backbone interact. energy: 0.882 local terms energy: -125.323914 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -33.604 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: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -440.170404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.170404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.710967 (E_RNA) where: Base-Base interactions energy: -337.557 where: short stacking energy: -126.199 Base-Backbone interact. energy: -1.620 local terms energy: -108.534076 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 7.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -605.877430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.877430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.963461 (E_RNA) where: Base-Base interactions energy: -440.371 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.000 local terms energy: -165.644652 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -607.280120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.280120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.362761 (E_RNA) where: Base-Base interactions energy: -442.543 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.001 local terms energy: -164.819168 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -568.873026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.873026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.072111 (E_RNA) where: Base-Base interactions energy: -426.088 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.323 local terms energy: -142.661162 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -45.625 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: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -581.740886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.740886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.133051 (E_RNA) where: Base-Base interactions energy: -422.521 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.415 local terms energy: -159.196146 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -536.479860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.479860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.358172 (E_RNA) where: Base-Base interactions energy: -404.814 where: short stacking energy: -154.600 Base-Backbone interact. energy: -0.006 local terms energy: -144.537816 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 12.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -518.487750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.487750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.178912 (E_RNA) where: Base-Base interactions energy: -385.940 where: short stacking energy: -139.944 Base-Backbone interact. energy: -0.849 local terms energy: -136.389950 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -476.780685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.780685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.521018 (E_RNA) where: Base-Base interactions energy: -359.721 where: short stacking energy: -134.819 Base-Backbone interact. energy: -0.880 local terms energy: -122.919942 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -474.464571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.464571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.934999 (E_RNA) where: Base-Base interactions energy: -362.286 where: short stacking energy: -128.297 Base-Backbone interact. energy: 4.014 local terms energy: -116.663270 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -471.306843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.306843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.166444 (E_RNA) where: Base-Base interactions energy: -345.303 where: short stacking energy: -131.405 Base-Backbone interact. energy: -1.104 local terms energy: -130.759606 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -439.671898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.671898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.071298 (E_RNA) where: Base-Base interactions energy: -331.540 where: short stacking energy: -111.549 Base-Backbone interact. energy: -0.221 local terms energy: -113.310647 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -32.490 Dist. restrs. and SS energy: 5.399 (S_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: 43 Temperature: 0.900000 Total energy: -614.312988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.312988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.376090 (E_RNA) where: Base-Base interactions energy: -449.624 where: short stacking energy: -173.552 Base-Backbone interact. energy: -0.292 local terms energy: -164.460892 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -601.997603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.997603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.039206 (E_RNA) where: Base-Base interactions energy: -441.685 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.005 local terms energy: -160.349267 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -569.385062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.385062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.491788 (E_RNA) where: Base-Base interactions energy: -425.024 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.342 local terms energy: -144.125612 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -46.479 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: 43 Temperature: 1.050000 Total energy: -577.914877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.914877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.450522 (E_RNA) where: Base-Base interactions energy: -426.593 where: short stacking energy: -167.882 Base-Backbone interact. energy: -0.014 local terms energy: -151.843651 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -546.239547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.239547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.633425 (E_RNA) where: Base-Base interactions energy: -407.175 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.000 local terms energy: -152.458055 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 13.394 (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: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -521.684420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.684420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.962730 (E_RNA) where: Base-Base interactions energy: -390.043 where: short stacking energy: -151.927 Base-Backbone interact. energy: 2.159 local terms energy: -137.078895 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 3.278 (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: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -486.144376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.144376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.442571 (E_RNA) where: Base-Base interactions energy: -358.836 where: short stacking energy: -140.056 Base-Backbone interact. energy: -0.024 local terms energy: -135.220778 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -486.980011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.980011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.710486 (E_RNA) where: Base-Base interactions energy: -361.996 where: short stacking energy: -137.044 Base-Backbone interact. energy: 0.384 local terms energy: -128.098198 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 2.730 (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: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -471.147308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.147308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.557131 (E_RNA) where: Base-Base interactions energy: -354.510 where: short stacking energy: -136.005 Base-Backbone interact. energy: 3.412 local terms energy: -122.458770 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -453.289310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.289310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.805702 (E_RNA) where: Base-Base interactions energy: -347.597 where: short stacking energy: -130.003 Base-Backbone interact. energy: 1.280 local terms energy: -112.488897 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 5.516 (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: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -608.554372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.554372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.701878 (E_RNA) where: Base-Base interactions energy: -439.840 where: short stacking energy: -175.409 Base-Backbone interact. energy: -0.122 local terms energy: -168.739743 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -52.797 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: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -600.800072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.800072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.126271 (E_RNA) where: Base-Base interactions energy: -448.015 where: short stacking energy: -173.924 Base-Backbone interact. energy: -0.001 local terms energy: -153.110835 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -588.172149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.172149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.447701 (E_RNA) where: Base-Base interactions energy: -438.730 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.009 local terms energy: -149.709279 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -572.449173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.449173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.688222 (E_RNA) where: Base-Base interactions energy: -422.207 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.297 local terms energy: -150.184851 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -49.315 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: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -538.014276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.014276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.598605 (E_RNA) where: Base-Base interactions energy: -399.056 where: short stacking energy: -154.082 Base-Backbone interact. energy: -0.819 local terms energy: -138.724117 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -41.131 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: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -535.981283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.981283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.071453 (E_RNA) where: Base-Base interactions energy: -396.288 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.692 local terms energy: -152.091217 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 13.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -468.104278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.104278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.653946 (E_RNA) where: Base-Base interactions energy: -363.686 where: short stacking energy: -148.832 Base-Backbone interact. energy: 1.428 local terms energy: -116.395795 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 10.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -451.676558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.676558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.185900 (E_RNA) where: Base-Base interactions energy: -336.817 where: short stacking energy: -126.047 Base-Backbone interact. energy: -1.278 local terms energy: -120.090899 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 6.509 (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: 44 Temperature: 1.300000 Total energy: -452.269421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.269421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.091809 (E_RNA) where: Base-Base interactions energy: -338.624 where: short stacking energy: -133.183 Base-Backbone interact. energy: 1.881 local terms energy: -118.348992 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -472.250031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.250031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.268910 (E_RNA) where: Base-Base interactions energy: -358.755 where: short stacking energy: -136.388 Base-Backbone interact. energy: 2.196 local terms energy: -117.710573 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -34.791 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: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -606.350503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.350503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.430987 (E_RNA) where: Base-Base interactions energy: -441.453 where: short stacking energy: -170.026 Base-Backbone interact. energy: -0.041 local terms energy: -164.937219 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -51.764 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: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -595.999888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.999888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.241154 (E_RNA) where: Base-Base interactions energy: -436.797 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.003 local terms energy: -159.441067 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -47.124 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: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -600.280221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.280221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.527968 (E_RNA) where: Base-Base interactions energy: -440.571 where: short stacking energy: -174.946 Base-Backbone interact. energy: -0.003 local terms energy: -160.186320 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.248 (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: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -541.636476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.636476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.110332 (E_RNA) where: Base-Base interactions energy: -400.151 where: short stacking energy: -151.563 Base-Backbone interact. energy: -0.396 local terms energy: -141.563172 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -566.263228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.263228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.712419 (E_RNA) where: Base-Base interactions energy: -415.720 where: short stacking energy: -161.990 Base-Backbone interact. energy: 0.097 local terms energy: -151.089783 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -49.383 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: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -525.674652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.674652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.890851 (E_RNA) where: Base-Base interactions energy: -396.215 where: short stacking energy: -158.631 Base-Backbone interact. energy: -0.003 local terms energy: -142.673120 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 13.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -473.966134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.966134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.968618 (E_RNA) where: Base-Base interactions energy: -355.951 where: short stacking energy: -133.136 Base-Backbone interact. energy: -0.785 local terms energy: -122.024528 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -455.112658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.112658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.003351 (E_RNA) where: Base-Base interactions energy: -336.573 where: short stacking energy: -124.386 Base-Backbone interact. energy: 0.374 local terms energy: -122.804364 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -438.933689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.933689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.084125 (E_RNA) where: Base-Base interactions energy: -345.394 where: short stacking energy: -138.011 Base-Backbone interact. energy: 5.517 local terms energy: -115.419902 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: 15.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -455.039525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.039525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.438770 (E_RNA) where: Base-Base interactions energy: -334.089 where: short stacking energy: -125.041 Base-Backbone interact. energy: -0.721 local terms energy: -125.628267 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -599.937302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.937302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.114586 (E_RNA) where: Base-Base interactions energy: -436.671 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.002 local terms energy: -163.440752 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -616.223695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.223695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.440104 (E_RNA) where: Base-Base interactions energy: -446.914 where: short stacking energy: -176.480 Base-Backbone interact. energy: -0.001 local terms energy: -169.525830 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -52.341 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: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -602.651284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.651284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.115896 (E_RNA) where: Base-Base interactions energy: -441.098 where: short stacking energy: -173.504 Base-Backbone interact. energy: -0.000 local terms energy: -164.449803 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -557.371403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.371403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.690673 (E_RNA) where: Base-Base interactions energy: -415.959 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.895 local terms energy: -140.836651 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -41.006 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: 46 Temperature: 1.100000 Total energy: -564.687341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.687341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.556214 (E_RNA) where: Base-Base interactions energy: -407.080 where: short stacking energy: -157.092 Base-Backbone interact. energy: 0.044 local terms energy: -158.520376 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -524.368819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.368819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.239129 (E_RNA) where: Base-Base interactions energy: -387.622 where: short stacking energy: -152.682 Base-Backbone interact. energy: -0.107 local terms energy: -149.510701 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 12.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -466.353328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.353328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.980785 (E_RNA) where: Base-Base interactions energy: -347.468 where: short stacking energy: -138.401 Base-Backbone interact. energy: -2.371 local terms energy: -131.141879 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 14.627 (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: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -469.292454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.292454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.772600 (E_RNA) where: Base-Base interactions energy: -336.577 where: short stacking energy: -131.899 Base-Backbone interact. energy: 0.554 local terms energy: -143.749508 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 10.480 (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: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -469.207463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.207463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.938655 (E_RNA) where: Base-Base interactions energy: -360.626 where: short stacking energy: -137.103 Base-Backbone interact. energy: 1.180 local terms energy: -113.492675 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -430.681018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.681018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.561666 (E_RNA) where: Base-Base interactions energy: -315.312 where: short stacking energy: -116.563 Base-Backbone interact. energy: 0.412 local terms energy: -127.729603 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -32.872 Dist. restrs. and SS energy: 11.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -600.505660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.505660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.849503 (E_RNA) where: Base-Base interactions energy: -442.080 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.012 local terms energy: -158.757714 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -601.946216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.946216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.130352 (E_RNA) where: Base-Base interactions energy: -443.979 where: short stacking energy: -171.270 Base-Backbone interact. energy: -0.003 local terms energy: -161.802982 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.654 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -600.963654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.963654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.270448 (E_RNA) where: Base-Base interactions energy: -441.459 where: short stacking energy: -173.023 Base-Backbone interact. energy: -0.001 local terms energy: -159.810642 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -568.164008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.164008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.454026 (E_RNA) where: Base-Base interactions energy: -428.550 where: short stacking energy: -168.811 Base-Backbone interact. energy: -0.192 local terms energy: -139.711914 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -49.512 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: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -540.893596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.893596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.539895 (E_RNA) where: Base-Base interactions energy: -395.626 where: short stacking energy: -148.497 Base-Backbone interact. energy: 0.244 local terms energy: -146.157825 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -37.385 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: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -515.193986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.193986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.524192 (E_RNA) where: Base-Base interactions energy: -384.630 where: short stacking energy: -153.555 Base-Backbone interact. energy: -0.125 local terms energy: -144.769069 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -45.671 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: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -482.659031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.659031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.364775 (E_RNA) where: Base-Base interactions energy: -359.635 where: short stacking energy: -135.588 Base-Backbone interact. energy: -1.030 local terms energy: -125.699938 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -485.071802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.071802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.620955 (E_RNA) where: Base-Base interactions energy: -351.884 where: short stacking energy: -138.139 Base-Backbone interact. energy: 1.210 local terms energy: -138.946348 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -487.446430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.446430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.674026 (E_RNA) where: Base-Base interactions energy: -360.998 where: short stacking energy: -132.172 Base-Backbone interact. energy: 1.995 local terms energy: -135.671123 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -424.379912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.379912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.257076 (E_RNA) where: Base-Base interactions energy: -322.753 where: short stacking energy: -119.944 Base-Backbone interact. energy: 1.896 local terms energy: -108.399499 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -4.974 tors. eta vs tors. theta energy: -29.668 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -611.010317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.010317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.293336 (E_RNA) where: Base-Base interactions energy: -444.463 where: short stacking energy: -174.062 Base-Backbone interact. energy: -0.006 local terms energy: -166.824918 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -598.730206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.730206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.812940 (E_RNA) where: Base-Base interactions energy: -441.699 where: short stacking energy: -171.645 Base-Backbone interact. energy: -0.001 local terms energy: -157.112452 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -598.600816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.600816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.765563 (E_RNA) where: Base-Base interactions energy: -437.416 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.293 local terms energy: -161.056723 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -569.376801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.376801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.667913 (E_RNA) where: Base-Base interactions energy: -435.147 where: short stacking energy: -165.333 Base-Backbone interact. energy: -0.010 local terms energy: -136.777104 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -532.709287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.709287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.526847 (E_RNA) where: Base-Base interactions energy: -398.458 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.078 local terms energy: -146.990901 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 12.818 (S_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: 48 Temperature: 1.150000 Total energy: -526.575841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.575841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.970764 (E_RNA) where: Base-Base interactions energy: -397.367 where: short stacking energy: -149.116 Base-Backbone interact. energy: 0.758 local terms energy: -130.362321 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -510.791466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.791466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.545173 (E_RNA) where: Base-Base interactions energy: -376.577 where: short stacking energy: -142.372 Base-Backbone interact. energy: 0.146 local terms energy: -136.114062 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -471.135682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.135682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.335776 (E_RNA) where: Base-Base interactions energy: -355.799 where: short stacking energy: -135.911 Base-Backbone interact. energy: -1.903 local terms energy: -120.633692 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -478.542206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.542206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.008936 (E_RNA) where: Base-Base interactions energy: -345.781 where: short stacking energy: -127.410 Base-Backbone interact. energy: -0.932 local terms energy: -136.295770 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 4.467 (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: 48 Temperature: 1.350000 Total energy: -432.193093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.193093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.425364 (E_RNA) where: Base-Base interactions energy: -330.100 where: short stacking energy: -115.742 Base-Backbone interact. energy: 0.477 local terms energy: -107.802422 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -603.878326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.878326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.916817 (E_RNA) where: Base-Base interactions energy: -434.207 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.225 local terms energy: -169.484497 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -598.892563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.892563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.051477 (E_RNA) where: Base-Base interactions energy: -438.048 where: short stacking energy: -169.120 Base-Backbone interact. energy: -0.003 local terms energy: -161.000072 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -605.721104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.721104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.091088 (E_RNA) where: Base-Base interactions energy: -439.245 where: short stacking energy: -172.877 Base-Backbone interact. energy: -0.122 local terms energy: -166.724320 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -50.868 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: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -578.087462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.087462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.322331 (E_RNA) where: Base-Base interactions energy: -433.842 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.313 local terms energy: -144.285511 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -523.792898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.792898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.104253 (E_RNA) where: Base-Base interactions energy: -390.123 where: short stacking energy: -150.028 Base-Backbone interact. energy: -0.464 local terms energy: -144.517317 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 11.311 (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: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -515.275927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.275927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.694233 (E_RNA) where: Base-Base interactions energy: -377.583 where: short stacking energy: -145.609 Base-Backbone interact. energy: -0.737 local terms energy: -138.374158 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 1.418 (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: 49 Temperature: 1.200000 Total energy: -523.616108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.616108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.456727 (E_RNA) where: Base-Base interactions energy: -386.573 where: short stacking energy: -142.691 Base-Backbone interact. energy: 1.129 local terms energy: -139.012671 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -489.901905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.901905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.510394 (E_RNA) where: Base-Base interactions energy: -354.783 where: short stacking energy: -134.466 Base-Backbone interact. energy: -1.084 local terms energy: -142.766915 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.123 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -448.912144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.912144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.240333 (E_RNA) where: Base-Base interactions energy: -336.945 where: short stacking energy: -130.682 Base-Backbone interact. energy: 0.486 local terms energy: -118.781758 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 6.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -428.726564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.726564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.995943 (E_RNA) where: Base-Base interactions energy: -318.743 where: short stacking energy: -117.455 Base-Backbone interact. energy: 1.173 local terms energy: -115.425845 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -31.129 Dist. restrs. and SS energy: 4.269 (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: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -607.530580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.530580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.854725 (E_RNA) where: Base-Base interactions energy: -442.227 where: short stacking energy: -176.231 Base-Backbone interact. energy: -0.000 local terms energy: -165.627866 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -608.073235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.073235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.294918 (E_RNA) where: Base-Base interactions energy: -446.372 where: short stacking energy: -173.841 Base-Backbone interact. energy: -0.042 local terms energy: -161.881160 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -602.021518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.021518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.224582 (E_RNA) where: Base-Base interactions energy: -446.390 where: short stacking energy: -174.609 Base-Backbone interact. energy: -0.002 local terms energy: -156.292471 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.203 (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: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -583.474981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.474981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.839731 (E_RNA) where: Base-Base interactions energy: -422.189 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.293 local terms energy: -161.736916 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -21.068 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: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -530.057933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.057933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.791635 (E_RNA) where: Base-Base interactions energy: -398.152 where: short stacking energy: -154.228 Base-Backbone interact. energy: -0.001 local terms energy: -143.638466 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 11.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -503.372930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.372930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.889735 (E_RNA) where: Base-Base interactions energy: -367.941 where: short stacking energy: -132.843 Base-Backbone interact. energy: 0.905 local terms energy: -137.854496 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 1.517 (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: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -512.801167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.801167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.538333 (E_RNA) where: Base-Base interactions energy: -381.042 where: short stacking energy: -140.144 Base-Backbone interact. energy: -0.057 local terms energy: -132.439761 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -484.536629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.536629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.752120 (E_RNA) where: Base-Base interactions energy: -371.612 where: short stacking energy: -141.113 Base-Backbone interact. energy: -0.569 local terms energy: -121.104501 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.533 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -453.180685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.180685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.747544 (E_RNA) where: Base-Base interactions energy: -329.805 where: short stacking energy: -122.374 Base-Backbone interact. energy: -0.500 local terms energy: -130.442767 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 7.567 (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: 50 Temperature: 1.350000 Total energy: -417.972692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.972692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.062173 (E_RNA) where: Base-Base interactions energy: -327.869 where: short stacking energy: -124.110 Base-Backbone interact. energy: 1.404 local terms energy: -103.597218 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 12.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -609.573507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.573507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.656969 (E_RNA) where: Base-Base interactions energy: -444.346 where: short stacking energy: -168.533 Base-Backbone interact. energy: -0.001 local terms energy: -165.310566 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -604.026930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.026930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.106475 (E_RNA) where: Base-Base interactions energy: -443.495 where: short stacking energy: -178.265 Base-Backbone interact. energy: -0.123 local terms energy: -160.813984 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -52.829 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -593.390813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.390813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.783678 (E_RNA) where: Base-Base interactions energy: -438.441 where: short stacking energy: -172.360 Base-Backbone interact. energy: -0.009 local terms energy: -155.333016 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -48.892 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: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -533.361050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.361050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.153810 (E_RNA) where: Base-Base interactions energy: -389.591 where: short stacking energy: -155.059 Base-Backbone interact. energy: -0.000 local terms energy: -154.562625 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 10.793 (S_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: 51 Temperature: 1.100000 Total energy: -576.622321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.622321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.189700 (E_RNA) where: Base-Base interactions energy: -426.419 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.023 local terms energy: -150.747222 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -48.281 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: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -517.769061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.769061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.116853 (E_RNA) where: Base-Base interactions energy: -380.952 where: short stacking energy: -133.238 Base-Backbone interact. energy: -0.371 local terms energy: -136.793925 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -38.183 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: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -496.824088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.824088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.469871 (E_RNA) where: Base-Base interactions energy: -371.827 where: short stacking energy: -142.444 Base-Backbone interact. energy: -0.879 local terms energy: -126.763956 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -462.749087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.749087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.687875 (E_RNA) where: Base-Base interactions energy: -351.038 where: short stacking energy: -136.166 Base-Backbone interact. energy: -0.244 local terms energy: -118.475964 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: 6.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -469.478675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.478675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.907977 (E_RNA) where: Base-Base interactions energy: -352.419 where: short stacking energy: -144.073 Base-Backbone interact. energy: 0.548 local terms energy: -127.312169 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 9.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -422.474131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.474131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.629315 (E_RNA) where: Base-Base interactions energy: -312.967 where: short stacking energy: -105.898 Base-Backbone interact. energy: -0.074 local terms energy: -117.988518 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -607.313294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.313294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.617061 (E_RNA) where: Base-Base interactions energy: -443.175 where: short stacking energy: -174.782 Base-Backbone interact. energy: -0.007 local terms energy: -164.435345 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -603.992797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.992797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.271156 (E_RNA) where: Base-Base interactions energy: -439.677 where: short stacking energy: -167.589 Base-Backbone interact. energy: -0.042 local terms energy: -164.552010 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -586.785457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.785457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.600296 (E_RNA) where: Base-Base interactions energy: -432.757 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.002 local terms energy: -154.841263 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -536.751982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.751982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.717023 (E_RNA) where: Base-Base interactions energy: -395.682 where: short stacking energy: -154.064 Base-Backbone interact. energy: -0.002 local terms energy: -151.033427 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 9.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -581.851771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.851771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.073948 (E_RNA) where: Base-Base interactions energy: -425.901 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.332 local terms energy: -156.647866 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -510.518742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.518742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.586611 (E_RNA) where: Base-Base interactions energy: -371.477 where: short stacking energy: -138.542 Base-Backbone interact. energy: 0.400 local terms energy: -142.509374 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 3.068 (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: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -526.541635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.541635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.383331 (E_RNA) where: Base-Base interactions energy: -391.633 where: short stacking energy: -150.986 Base-Backbone interact. energy: -0.623 local terms energy: -136.127416 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -465.844559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.844559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.521159 (E_RNA) where: Base-Base interactions energy: -354.344 where: short stacking energy: -136.907 Base-Backbone interact. energy: 0.704 local terms energy: -118.881720 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -431.078466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.078466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.081346 (E_RNA) where: Base-Base interactions energy: -323.858 where: short stacking energy: -115.258 Base-Backbone interact. energy: 1.665 local terms energy: -113.888270 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 5.003 (S_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: 52 Temperature: 1.350000 Total energy: -458.071018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.071018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.998244 (E_RNA) where: Base-Base interactions energy: -331.905 where: short stacking energy: -127.841 Base-Backbone interact. energy: -0.256 local terms energy: -131.837575 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -608.738663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.738663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.908756 (E_RNA) where: Base-Base interactions energy: -444.280 where: short stacking energy: -174.877 Base-Backbone interact. energy: -0.122 local terms energy: -164.506528 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -48.705 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: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -606.267853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.267853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.409760 (E_RNA) where: Base-Base interactions energy: -444.418 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.123 local terms energy: -161.868431 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -51.775 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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -595.906803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.906803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.124444 (E_RNA) where: Base-Base interactions energy: -435.987 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.128 local terms energy: -160.009618 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -48.620 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: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -579.842357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.842357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.070914 (E_RNA) where: Base-Base interactions energy: -424.280 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.012 local terms energy: -155.778748 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -528.923347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.923347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.785286 (E_RNA) where: Base-Base interactions energy: -393.826 where: short stacking energy: -158.309 Base-Backbone interact. energy: -0.416 local terms energy: -146.543768 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 11.862 (S_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: -516.799187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.799187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.854645 (E_RNA) where: Base-Base interactions energy: -391.040 where: short stacking energy: -150.976 Base-Backbone interact. energy: 0.618 local terms energy: -127.432492 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -37.973 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: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -509.471772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.471772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.794237 (E_RNA) where: Base-Base interactions energy: -380.259 where: short stacking energy: -135.085 Base-Backbone interact. energy: -0.544 local terms energy: -128.990968 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -36.994 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: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -445.837746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.837746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.208833 (E_RNA) where: Base-Base interactions energy: -326.759 where: short stacking energy: -130.590 Base-Backbone interact. energy: -0.642 local terms energy: -126.807756 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 8.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -438.668188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.668188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.367033 (E_RNA) where: Base-Base interactions energy: -324.674 where: short stacking energy: -120.919 Base-Backbone interact. energy: 1.435 local terms energy: -122.128039 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -29.745 Dist. restrs. and SS energy: 6.699 (S_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: 53 Temperature: 1.350000 Total energy: -453.838869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.838869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.610883 (E_RNA) where: Base-Base interactions energy: -337.123 where: short stacking energy: -134.574 Base-Backbone interact. energy: -0.629 local terms energy: -126.859047 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 10.772 (S_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: 54 Temperature: 0.900000 Total energy: -615.558753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.558753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.783636 (E_RNA) where: Base-Base interactions energy: -449.823 where: short stacking energy: -176.223 Base-Backbone interact. energy: -0.124 local terms energy: -165.837380 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -610.265899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.265899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.403327 (E_RNA) where: Base-Base interactions energy: -441.937 where: short stacking energy: -174.861 Base-Backbone interact. energy: -0.001 local terms energy: -168.465224 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -594.680689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.680689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.202009 (E_RNA) where: Base-Base interactions energy: -431.195 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.158 local terms energy: -163.848898 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -592.564236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.564236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.944249 (E_RNA) where: Base-Base interactions energy: -438.925 where: short stacking energy: -172.954 Base-Backbone interact. energy: -0.007 local terms energy: -154.012605 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -527.891552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.891552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.435040 (E_RNA) where: Base-Base interactions energy: -379.333 where: short stacking energy: -142.214 Base-Backbone interact. energy: 1.760 local terms energy: -151.861486 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -37.481 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: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -521.599912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.599912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.036775 (E_RNA) where: Base-Base interactions energy: -387.154 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.002 local terms energy: -144.880681 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 10.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -501.228290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.228290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.126822 (E_RNA) where: Base-Base interactions energy: -374.686 where: short stacking energy: -141.575 Base-Backbone interact. energy: 0.044 local terms energy: -128.485112 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 1.899 (S_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: 54 Temperature: 1.250000 Total energy: -444.307768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.307768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.454574 (E_RNA) where: Base-Base interactions energy: -332.954 where: short stacking energy: -123.816 Base-Backbone interact. energy: 1.921 local terms energy: -126.422238 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 13.147 (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: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -449.549466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.549466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.736488 (E_RNA) where: Base-Base interactions energy: -334.883 where: short stacking energy: -124.880 Base-Backbone interact. energy: -1.451 local terms energy: -119.402578 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -391.084713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.084713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.083818 (E_RNA) where: Base-Base interactions energy: -301.457 where: short stacking energy: -104.547 Base-Backbone interact. energy: -0.194 local terms energy: -96.433375 where: bonds (distance) C4'-P energy: -11.538 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 6.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -615.104112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.104112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.216734 (E_RNA) where: Base-Base interactions energy: -449.322 where: short stacking energy: -177.148 Base-Backbone interact. energy: -0.002 local terms energy: -165.893697 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -52.959 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: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -602.242952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.242952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.576042 (E_RNA) where: Base-Base interactions energy: -441.277 where: short stacking energy: -169.912 Base-Backbone interact. energy: -0.134 local terms energy: -161.165051 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -599.026583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.026583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.346081 (E_RNA) where: Base-Base interactions energy: -438.307 where: short stacking energy: -175.217 Base-Backbone interact. energy: -0.616 local terms energy: -160.422773 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -586.132033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.132033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.843998 (E_RNA) where: Base-Base interactions energy: -427.963 where: short stacking energy: -167.965 Base-Backbone interact. energy: -0.055 local terms energy: -158.826721 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -49.849 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: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -520.293857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.293857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.701993 (E_RNA) where: Base-Base interactions energy: -386.558 where: short stacking energy: -141.282 Base-Backbone interact. energy: -0.336 local terms energy: -133.807581 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -518.229983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.229983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.480036 (E_RNA) where: Base-Base interactions energy: -379.575 where: short stacking energy: -140.409 Base-Backbone interact. energy: -0.992 local terms energy: -139.913341 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -501.023316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.023316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.509743 (E_RNA) where: Base-Base interactions energy: -375.811 where: short stacking energy: -141.470 Base-Backbone interact. energy: -0.003 local terms energy: -136.696020 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 11.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -459.368579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.368579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.231080 (E_RNA) where: Base-Base interactions energy: -333.982 where: short stacking energy: -130.317 Base-Backbone interact. energy: -1.019 local terms energy: -132.229939 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 7.863 (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: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -449.625058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.625058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.882488 (E_RNA) where: Base-Base interactions energy: -334.726 where: short stacking energy: -129.986 Base-Backbone interact. energy: -0.442 local terms energy: -124.714351 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 10.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -408.530903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.530903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.583678 (E_RNA) where: Base-Base interactions energy: -306.105 where: short stacking energy: -114.985 Base-Backbone interact. energy: 2.335 local terms energy: -109.813299 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -605.211741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.211741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.636530 (E_RNA) where: Base-Base interactions energy: -430.849 where: short stacking energy: -170.627 Base-Backbone interact. energy: -0.240 local terms energy: -174.547531 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -53.435 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: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -615.259878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.259878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.487473 (E_RNA) where: Base-Base interactions energy: -447.443 where: short stacking energy: -175.304 Base-Backbone interact. energy: -0.001 local terms energy: -168.043771 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -599.658329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.658329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.086798 (E_RNA) where: Base-Base interactions energy: -439.187 where: short stacking energy: -169.581 Base-Backbone interact. energy: -0.167 local terms energy: -160.732624 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -590.683641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.683641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.964836 (E_RNA) where: Base-Base interactions energy: -437.661 where: short stacking energy: -172.283 Base-Backbone interact. energy: -0.001 local terms energy: -153.303688 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -531.686768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.686768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.515336 (E_RNA) where: Base-Base interactions energy: -386.891 where: short stacking energy: -147.460 Base-Backbone interact. energy: -0.464 local terms energy: -145.159649 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -39.160 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: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -511.692873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.692873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.786852 (E_RNA) where: Base-Base interactions energy: -372.303 where: short stacking energy: -132.559 Base-Backbone interact. energy: 0.344 local terms energy: -140.828134 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -476.537563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.537563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.506633 (E_RNA) where: Base-Base interactions energy: -350.134 where: short stacking energy: -134.501 Base-Backbone interact. energy: -0.324 local terms energy: -135.048784 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 8.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -486.199653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.199653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.608600 (E_RNA) where: Base-Base interactions energy: -366.805 where: short stacking energy: -141.520 Base-Backbone interact. energy: -0.003 local terms energy: -135.800899 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 16.409 (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: 56 Temperature: 1.300000 Total energy: -445.751507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.751507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.648892 (E_RNA) where: Base-Base interactions energy: -341.242 where: short stacking energy: -122.221 Base-Backbone interact. energy: 0.734 local terms energy: -107.564462 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -30.187 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -454.924564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.924564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.664942 (E_RNA) where: Base-Base interactions energy: -338.348 where: short stacking energy: -130.291 Base-Backbone interact. energy: -0.777 local terms energy: -122.539988 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -609.377121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.377121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.458294 (E_RNA) where: Base-Base interactions energy: -443.411 where: short stacking energy: -176.188 Base-Backbone interact. energy: -0.001 local terms energy: -167.854749 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -53.141 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -603.131798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.131798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.306570 (E_RNA) where: Base-Base interactions energy: -433.967 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.043 local terms energy: -169.296673 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -48.913 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: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -599.398851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.398851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.752205 (E_RNA) where: Base-Base interactions energy: -437.265 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.001 local terms energy: -162.486491 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -581.422126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.422126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.828286 (E_RNA) where: Base-Base interactions energy: -426.778 where: short stacking energy: -168.637 Base-Backbone interact. energy: -0.004 local terms energy: -155.046665 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -46.806 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: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -529.105389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.105389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.733910 (E_RNA) where: Base-Base interactions energy: -394.876 where: short stacking energy: -149.597 Base-Backbone interact. energy: -0.438 local terms energy: -135.419831 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -511.683551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.683551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.706409 (E_RNA) where: Base-Base interactions energy: -373.293 where: short stacking energy: -134.889 Base-Backbone interact. energy: 5.775 local terms energy: -145.188579 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -485.713387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.713387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.349806 (E_RNA) where: Base-Base interactions energy: -356.192 where: short stacking energy: -137.757 Base-Backbone interact. energy: 0.331 local terms energy: -141.489332 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 11.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -501.163356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.163356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.473220 (E_RNA) where: Base-Base interactions energy: -381.777 where: short stacking energy: -146.820 Base-Backbone interact. energy: -0.481 local terms energy: -129.215539 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 10.310 (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: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -474.236160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.236160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.791268 (E_RNA) where: Base-Base interactions energy: -356.795 where: short stacking energy: -127.250 Base-Backbone interact. energy: -0.013 local terms energy: -118.982846 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -466.263609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.263609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.128682 (E_RNA) where: Base-Base interactions energy: -350.956 where: short stacking energy: -135.432 Base-Backbone interact. energy: -0.575 local terms energy: -118.597767 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 3.865 (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: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -609.093521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.093521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.346541 (E_RNA) where: Base-Base interactions energy: -438.861 where: short stacking energy: -172.018 Base-Backbone interact. energy: -0.042 local terms energy: -170.475847 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -598.505482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.505482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.573925 (E_RNA) where: Base-Base interactions energy: -443.696 where: short stacking energy: -172.050 Base-Backbone interact. energy: -0.005 local terms energy: -154.873037 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -49.097 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: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -598.003513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.003513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.364490 (E_RNA) where: Base-Base interactions energy: -433.548 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.001 local terms energy: -164.816002 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -47.838 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: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -593.907630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.907630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.003145 (E_RNA) where: Base-Base interactions energy: -439.108 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.001 local terms energy: -154.894116 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -527.538811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.538811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.570411 (E_RNA) where: Base-Base interactions energy: -384.042 where: short stacking energy: -140.648 Base-Backbone interact. energy: -0.231 local terms energy: -144.297374 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -525.892100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.892100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.418485 (E_RNA) where: Base-Base interactions energy: -393.408 where: short stacking energy: -145.935 Base-Backbone interact. energy: 2.982 local terms energy: -135.992609 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -41.832 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: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -498.854518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.854518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.073077 (E_RNA) where: Base-Base interactions energy: -370.219 where: short stacking energy: -139.079 Base-Backbone interact. energy: -0.165 local terms energy: -139.689429 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 11.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -480.471839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.471839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.602109 (E_RNA) where: Base-Base interactions energy: -368.892 where: short stacking energy: -140.826 Base-Backbone interact. energy: -0.943 local terms energy: -113.766873 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -494.444402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.444402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.460582 (E_RNA) where: Base-Base interactions energy: -353.526 where: short stacking energy: -135.114 Base-Backbone interact. energy: -1.210 local terms energy: -146.724764 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 7.016 (S_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: -454.464211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.464211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.131840 (E_RNA) where: Base-Base interactions energy: -351.226 where: short stacking energy: -129.020 Base-Backbone interact. energy: 1.735 local terms energy: -106.818168 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -607.530017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.530017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.650037 (E_RNA) where: Base-Base interactions energy: -444.546 where: short stacking energy: -174.339 Base-Backbone interact. energy: -0.002 local terms energy: -163.101574 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -597.340242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.340242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.492469 (E_RNA) where: Base-Base interactions energy: -438.307 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.287 local terms energy: -158.898156 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -48.628 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: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -597.633462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.633462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.774885 (E_RNA) where: Base-Base interactions energy: -447.341 where: short stacking energy: -177.297 Base-Backbone interact. energy: -0.161 local terms energy: -150.393638 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -598.228224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.228224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.642961 (E_RNA) where: Base-Base interactions energy: -437.297 where: short stacking energy: -170.798 Base-Backbone interact. energy: -0.001 local terms energy: -161.345074 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -527.987990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.987990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.180055 (E_RNA) where: Base-Base interactions energy: -391.532 where: short stacking energy: -145.639 Base-Backbone interact. energy: 0.308 local terms energy: -136.956280 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -519.904257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.904257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.341837 (E_RNA) where: Base-Base interactions energy: -394.272 where: short stacking energy: -148.054 Base-Backbone interact. energy: 2.364 local terms energy: -134.433778 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -522.978905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.978905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.183688 (E_RNA) where: Base-Base interactions energy: -388.687 where: short stacking energy: -153.171 Base-Backbone interact. energy: -0.004 local terms energy: -144.492118 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -42.786 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: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -491.639726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.639726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.945619 (E_RNA) where: Base-Base interactions energy: -369.507 where: short stacking energy: -141.395 Base-Backbone interact. energy: 0.778 local terms energy: -126.216850 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 3.306 (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: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -477.731174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.731174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.075449 (E_RNA) where: Base-Base interactions energy: -355.608 where: short stacking energy: -137.596 Base-Backbone interact. energy: -0.690 local terms energy: -126.777542 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -432.093613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.093613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.955283 (E_RNA) where: Base-Base interactions energy: -320.333 where: short stacking energy: -115.574 Base-Backbone interact. energy: -0.663 local terms energy: -119.195165 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -602.570858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.570858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.841911 (E_RNA) where: Base-Base interactions energy: -440.965 where: short stacking energy: -168.289 Base-Backbone interact. energy: -0.001 local terms energy: -162.276760 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -604.612354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.612354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.977577 (E_RNA) where: Base-Base interactions energy: -439.182 where: short stacking energy: -170.797 Base-Backbone interact. energy: -0.001 local terms energy: -165.794681 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -595.156132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.156132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.453558 (E_RNA) where: Base-Base interactions energy: -429.924 where: short stacking energy: -163.085 Base-Backbone interact. energy: -0.000 local terms energy: -165.528815 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -48.656 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: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -592.587885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.587885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.898425 (E_RNA) where: Base-Base interactions energy: -439.605 where: short stacking energy: -173.367 Base-Backbone interact. energy: -0.003 local terms energy: -153.290730 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -531.253194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.253194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.263869 (E_RNA) where: Base-Base interactions energy: -383.274 where: short stacking energy: -137.492 Base-Backbone interact. energy: -0.266 local terms energy: -148.724660 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -518.623330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.623330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.169689 (E_RNA) where: Base-Base interactions energy: -388.132 where: short stacking energy: -136.703 Base-Backbone interact. energy: -0.010 local terms energy: -131.028114 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -39.975 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: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -498.594565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.594565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.677645 (E_RNA) where: Base-Base interactions energy: -375.930 where: short stacking energy: -138.571 Base-Backbone interact. energy: -0.917 local terms energy: -122.830946 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -38.569 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: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -501.545404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.545404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.192594 (E_RNA) where: Base-Base interactions energy: -384.982 where: short stacking energy: -148.524 Base-Backbone interact. energy: -0.024 local terms energy: -126.186885 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 9.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -450.302256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.302256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.269994 (E_RNA) where: Base-Base interactions energy: -341.454 where: short stacking energy: -127.879 Base-Backbone interact. energy: -0.310 local terms energy: -119.505992 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 10.968 (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: 60 Temperature: 1.350000 Total energy: -417.200135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.200135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.909589 (E_RNA) where: Base-Base interactions energy: -310.014 where: short stacking energy: -109.432 Base-Backbone interact. energy: -0.333 local terms energy: -111.535138 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -612.131441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.131441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.247784 (E_RNA) where: Base-Base interactions energy: -450.477 where: short stacking energy: -174.235 Base-Backbone interact. energy: -0.002 local terms energy: -161.768628 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -51.708 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: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -609.016319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.016319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.216857 (E_RNA) where: Base-Base interactions energy: -445.839 where: short stacking energy: -177.638 Base-Backbone interact. energy: -0.001 local terms energy: -163.376881 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -50.670 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: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -597.440325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.440325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.681682 (E_RNA) where: Base-Base interactions energy: -439.853 where: short stacking energy: -168.553 Base-Backbone interact. energy: -0.176 local terms energy: -157.653273 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -587.820230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.820230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.201848 (E_RNA) where: Base-Base interactions energy: -429.814 where: short stacking energy: -168.515 Base-Backbone interact. energy: -0.043 local terms energy: -158.344542 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -49.381 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: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -531.584062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.584062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.998800 (E_RNA) where: Base-Base interactions energy: -390.098 where: short stacking energy: -140.698 Base-Backbone interact. energy: -0.332 local terms energy: -141.569282 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -38.665 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: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -528.914441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.914441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.546298 (E_RNA) where: Base-Base interactions energy: -398.636 where: short stacking energy: -149.250 Base-Backbone interact. energy: 0.666 local terms energy: -131.576163 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -39.300 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: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -495.277292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.277292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.088107 (E_RNA) where: Base-Base interactions energy: -355.214 where: short stacking energy: -139.801 Base-Backbone interact. energy: -0.890 local terms energy: -145.983441 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -507.387685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.387685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.401701 (E_RNA) where: Base-Base interactions energy: -369.385 where: short stacking energy: -142.913 Base-Backbone interact. energy: -0.247 local terms energy: -151.769472 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 14.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -468.040708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.040708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.436264 (E_RNA) where: Base-Base interactions energy: -343.167 where: short stacking energy: -132.728 Base-Backbone interact. energy: -0.266 local terms energy: -134.003222 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 9.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -430.038325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.038325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.064146 (E_RNA) where: Base-Base interactions energy: -314.450 where: short stacking energy: -124.286 Base-Backbone interact. energy: -1.071 local terms energy: -121.834487 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -607.878572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.878572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.104374 (E_RNA) where: Base-Base interactions energy: -442.690 where: short stacking energy: -174.704 Base-Backbone interact. energy: -0.002 local terms energy: -165.412466 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -604.100929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.100929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.500183 (E_RNA) where: Base-Base interactions energy: -439.538 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.009 local terms energy: -164.953755 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -596.197095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.197095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.689329 (E_RNA) where: Base-Base interactions energy: -452.064 where: short stacking energy: -175.962 Base-Backbone interact. energy: -0.002 local terms energy: -144.623251 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -592.284829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.284829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.428222 (E_RNA) where: Base-Base interactions energy: -437.401 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.001 local terms energy: -155.026241 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -47.565 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: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -537.008809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.008809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.930597 (E_RNA) where: Base-Base interactions energy: -403.451 where: short stacking energy: -151.641 Base-Backbone interact. energy: 1.068 local terms energy: -135.547348 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -513.199369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.199369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.778033 (E_RNA) where: Base-Base interactions energy: -383.961 where: short stacking energy: -151.124 Base-Backbone interact. energy: -0.278 local terms energy: -130.539332 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -518.182025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.182025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.785451 (E_RNA) where: Base-Base interactions energy: -381.857 where: short stacking energy: -151.492 Base-Backbone interact. energy: -0.267 local terms energy: -145.661464 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 9.603 (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: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -506.767458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.767458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.463156 (E_RNA) where: Base-Base interactions energy: -372.814 where: short stacking energy: -144.163 Base-Backbone interact. energy: -0.734 local terms energy: -141.915031 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 8.696 (S_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: 62 Temperature: 1.300000 Total energy: -481.273565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.273565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.404149 (E_RNA) where: Base-Base interactions energy: -365.554 where: short stacking energy: -137.427 Base-Backbone interact. energy: -0.201 local terms energy: -119.649066 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -442.796393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.796393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.186072 (E_RNA) where: Base-Base interactions energy: -321.390 where: short stacking energy: -131.446 Base-Backbone interact. energy: -0.258 local terms energy: -132.538789 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 11.390 (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: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -604.552507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.552507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.781680 (E_RNA) where: Base-Base interactions energy: -449.203 where: short stacking energy: -175.090 Base-Backbone interact. energy: -0.042 local terms energy: -155.537188 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -48.467 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: 63 Temperature: 0.950000 Total energy: -601.528892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.528892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.586305 (E_RNA) where: Base-Base interactions energy: -445.457 where: short stacking energy: -169.866 Base-Backbone interact. energy: -0.002 local terms energy: -156.127997 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -50.942 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: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -597.796252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.796252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.050729 (E_RNA) where: Base-Base interactions energy: -427.892 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.020 local terms energy: -170.138847 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -49.246 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: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -592.020504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.020504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.853680 (E_RNA) where: Base-Base interactions energy: -432.779 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.590 local terms energy: -159.484430 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -535.767908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.767908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.295275 (E_RNA) where: Base-Base interactions energy: -397.784 where: short stacking energy: -153.267 Base-Backbone interact. energy: 7.349 local terms energy: -145.860399 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -521.027748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.027748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.343488 (E_RNA) where: Base-Base interactions energy: -387.647 where: short stacking energy: -155.902 Base-Backbone interact. energy: -0.115 local terms energy: -145.354073 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 11.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -513.217751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.217751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.236349 (E_RNA) where: Base-Base interactions energy: -385.988 where: short stacking energy: -150.826 Base-Backbone interact. energy: 7.073 local terms energy: -135.321688 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -513.671766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.671766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.231434 (E_RNA) where: Base-Base interactions energy: -378.973 where: short stacking energy: -146.417 Base-Backbone interact. energy: -1.733 local terms energy: -139.760739 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 6.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -490.094362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.094362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.571213 (E_RNA) where: Base-Base interactions energy: -366.260 where: short stacking energy: -142.208 Base-Backbone interact. energy: 0.668 local terms energy: -128.978913 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -423.836452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.836452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.480636 (E_RNA) where: Base-Base interactions energy: -324.186 where: short stacking energy: -127.212 Base-Backbone interact. energy: -0.556 local terms energy: -113.738177 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: 14.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -595.506870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.506870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.919341 (E_RNA) where: Base-Base interactions energy: -436.557 where: short stacking energy: -171.049 Base-Backbone interact. energy: -0.013 local terms energy: -159.349101 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -48.457 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: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -601.948967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.948967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.399706 (E_RNA) where: Base-Base interactions energy: -440.961 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.001 local terms energy: -161.437841 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -600.705172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.705172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.771772 (E_RNA) where: Base-Base interactions energy: -437.880 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.281 local terms energy: -162.611396 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.457 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: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -598.573706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.573706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.977834 (E_RNA) where: Base-Base interactions energy: -434.510 where: short stacking energy: -172.906 Base-Backbone interact. energy: -0.002 local terms energy: -164.465673 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -521.070029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.070029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.455820 (E_RNA) where: Base-Base interactions energy: -385.787 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.071 local terms energy: -147.597154 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 12.386 (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: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -522.076062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.076062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.985608 (E_RNA) where: Base-Base interactions energy: -394.073 where: short stacking energy: -149.296 Base-Backbone interact. energy: 0.078 local terms energy: -128.990573 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -36.715 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: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -523.353532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.353532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.160730 (E_RNA) where: Base-Base interactions energy: -386.687 where: short stacking energy: -146.804 Base-Backbone interact. energy: -0.251 local terms energy: -139.223126 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -500.465341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.465341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.342539 (E_RNA) where: Base-Base interactions energy: -366.620 where: short stacking energy: -134.526 Base-Backbone interact. energy: -0.530 local terms energy: -134.192580 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -488.738876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.738876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.668384 (E_RNA) where: Base-Base interactions energy: -367.224 where: short stacking energy: -138.983 Base-Backbone interact. energy: -1.915 local terms energy: -122.529710 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -37.748 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: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -420.617820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.617820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.328749 (E_RNA) where: Base-Base interactions energy: -314.284 where: short stacking energy: -117.324 Base-Backbone interact. energy: -0.673 local terms energy: -115.371586 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 9.711 (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: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -609.024128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.024128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.116321 (E_RNA) where: Base-Base interactions energy: -442.083 where: short stacking energy: -173.141 Base-Backbone interact. energy: -0.161 local terms energy: -166.872468 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -47.396 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: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -603.273808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.273808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.520268 (E_RNA) where: Base-Base interactions energy: -437.745 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.123 local terms energy: -165.652393 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -49.122 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: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -604.233219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.233219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.518442 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.014 local terms energy: -170.365264 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -49.842 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: 65 Temperature: 1.050000 Total energy: -597.200876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.200876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.393152 (E_RNA) where: Base-Base interactions energy: -437.042 where: short stacking energy: -171.151 Base-Backbone interact. energy: -0.001 local terms energy: -160.350993 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -516.910877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.910877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.773562 (E_RNA) where: Base-Base interactions energy: -388.669 where: short stacking energy: -151.407 Base-Backbone interact. energy: -0.003 local terms energy: -138.100850 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 9.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -523.535378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.535378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.762095 (E_RNA) where: Base-Base interactions energy: -382.956 where: short stacking energy: -151.558 Base-Backbone interact. energy: -0.359 local terms energy: -142.447139 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -507.550521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.550521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.104088 (E_RNA) where: Base-Base interactions energy: -376.988 where: short stacking energy: -144.955 Base-Backbone interact. energy: 2.147 local terms energy: -134.262951 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -490.489865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.489865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.043512 (E_RNA) where: Base-Base interactions energy: -356.682 where: short stacking energy: -128.790 Base-Backbone interact. energy: -1.272 local terms energy: -135.088873 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -490.003832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.003832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.264402 (E_RNA) where: Base-Base interactions energy: -349.646 where: short stacking energy: -130.694 Base-Backbone interact. energy: -0.323 local terms energy: -141.295366 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 1.261 (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: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -408.122680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.122680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.019610 (E_RNA) where: Base-Base interactions energy: -309.168 where: short stacking energy: -112.443 Base-Backbone interact. energy: -0.199 local terms energy: -107.652191 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 8.897 (S_DIST_RNA) chem. 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: -616.894793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.894793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.079396 (E_RNA) where: Base-Base interactions energy: -449.517 where: short stacking energy: -175.359 Base-Backbone interact. energy: -0.074 local terms energy: -167.487979 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -51.514 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: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -597.628058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.628058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.871148 (E_RNA) where: Base-Base interactions energy: -434.880 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.000 local terms energy: -162.991159 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -49.820 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: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -599.603266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.603266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.003164 (E_RNA) where: Base-Base interactions energy: -440.189 where: short stacking energy: -170.753 Base-Backbone interact. energy: -0.000 local terms energy: -160.145947 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.400 (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: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -595.017252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.017252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.319647 (E_RNA) where: Base-Base interactions energy: -428.199 where: short stacking energy: -167.626 Base-Backbone interact. energy: -0.001 local terms energy: -167.120250 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -49.887 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: 66 Temperature: 1.100000 Total energy: -528.378535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.378535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.493200 (E_RNA) where: Base-Base interactions energy: -389.496 where: short stacking energy: -136.689 Base-Backbone interact. energy: 4.554 local terms energy: -143.550549 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -515.022724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.022724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.145764 (E_RNA) where: Base-Base interactions energy: -385.954 where: short stacking energy: -147.840 Base-Backbone interact. energy: -0.002 local terms energy: -139.189603 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 10.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -507.399677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.399677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.331257 (E_RNA) where: Base-Base interactions energy: -374.295 where: short stacking energy: -141.609 Base-Backbone interact. energy: -0.966 local terms energy: -135.070522 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -512.084044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.084044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.927482 (E_RNA) where: Base-Base interactions energy: -379.751 where: short stacking energy: -143.376 Base-Backbone interact. energy: 3.897 local terms energy: -138.073630 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 1.843 (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: 66 Temperature: 1.300000 Total energy: -474.765396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.765396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.687444 (E_RNA) where: Base-Base interactions energy: -354.068 where: short stacking energy: -137.004 Base-Backbone interact. energy: -0.002 local terms energy: -123.617401 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -415.468913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.468913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.459421 (E_RNA) where: Base-Base interactions energy: -320.597 where: short stacking energy: -121.338 Base-Backbone interact. energy: -0.295 local terms energy: -100.567099 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -615.700209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.700209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.840597 (E_RNA) where: Base-Base interactions energy: -448.964 where: short stacking energy: -172.344 Base-Backbone interact. energy: -0.001 local terms energy: -166.876180 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -50.955 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: 67 Temperature: 0.950000 Total energy: -610.091058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.091058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.350851 (E_RNA) where: Base-Base interactions energy: -435.666 where: short stacking energy: -173.804 Base-Backbone interact. energy: -0.002 local terms energy: -174.682314 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -52.352 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: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -593.571946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.571946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.692448 (E_RNA) where: Base-Base interactions energy: -431.318 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.000 local terms energy: -162.469422 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -598.171652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.171652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.605324 (E_RNA) where: Base-Base interactions energy: -436.638 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.001 local terms energy: -161.966581 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -540.728624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.728624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.839942 (E_RNA) where: Base-Base interactions energy: -401.315 where: short stacking energy: -150.688 Base-Backbone interact. energy: 0.156 local terms energy: -140.681232 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 1.111 (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: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -507.588338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.588338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.724123 (E_RNA) where: Base-Base interactions energy: -384.363 where: short stacking energy: -151.843 Base-Backbone interact. energy: -0.299 local terms energy: -133.061734 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 10.136 (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: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -509.732961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.732961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.689024 (E_RNA) where: Base-Base interactions energy: -379.614 where: short stacking energy: -142.619 Base-Backbone interact. energy: -1.031 local terms energy: -132.044327 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 2.956 (S_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: 67 Temperature: 1.250000 Total energy: -500.757412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.757412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.340019 (E_RNA) where: Base-Base interactions energy: -372.802 where: short stacking energy: -139.234 Base-Backbone interact. energy: 0.420 local terms energy: -131.958257 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -476.985158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.985158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.186346 (E_RNA) where: Base-Base interactions energy: -362.688 where: short stacking energy: -132.431 Base-Backbone interact. energy: 1.308 local terms energy: -119.806384 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -419.087832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.087832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.657310 (E_RNA) where: Base-Base interactions energy: -319.842 where: short stacking energy: -124.749 Base-Backbone interact. energy: 0.450 local terms energy: -109.265042 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -31.551 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: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -609.220216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.220216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.360908 (E_RNA) where: Base-Base interactions energy: -445.616 where: short stacking energy: -173.178 Base-Backbone interact. energy: -0.002 local terms energy: -163.742746 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -50.336 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: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -613.698299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.698299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.787408 (E_RNA) where: Base-Base interactions energy: -443.019 where: short stacking energy: -172.654 Base-Backbone interact. energy: -0.005 local terms energy: -170.762621 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -51.660 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: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -592.132770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.132770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.442455 (E_RNA) where: Base-Base interactions energy: -438.842 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.001 local terms energy: -153.599754 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -591.797830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.797830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.299695 (E_RNA) where: Base-Base interactions energy: -429.910 where: short stacking energy: -168.747 Base-Backbone interact. energy: -0.001 local terms energy: -162.388274 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -530.444633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.444633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.827563 (E_RNA) where: Base-Base interactions energy: -400.046 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.469 local terms energy: -141.312744 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 11.383 (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: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -525.125225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.125225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.648191 (E_RNA) where: Base-Base interactions energy: -387.857 where: short stacking energy: -142.755 Base-Backbone interact. energy: 3.997 local terms energy: -141.788164 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -527.041968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.041968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.806307 (E_RNA) where: Base-Base interactions energy: -383.961 where: short stacking energy: -144.680 Base-Backbone interact. energy: -0.608 local terms energy: -144.236505 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: 1.764 (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: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -508.934866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.934866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.281746 (E_RNA) where: Base-Base interactions energy: -381.303 where: short stacking energy: -137.910 Base-Backbone interact. energy: 1.943 local terms energy: -129.921683 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -38.239 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: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -495.433393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.433393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.668985 (E_RNA) where: Base-Base interactions energy: -371.332 where: short stacking energy: -139.014 Base-Backbone interact. energy: -0.497 local terms energy: -124.839827 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 1.236 (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: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -427.892933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.892933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.742171 (E_RNA) where: Base-Base interactions energy: -313.338 where: short stacking energy: -126.018 Base-Backbone interact. energy: -0.380 local terms energy: -122.023340 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 7.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -614.701486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.701486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.912392 (E_RNA) where: Base-Base interactions energy: -449.495 where: short stacking energy: -176.899 Base-Backbone interact. energy: -0.001 local terms energy: -165.417134 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -51.354 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: 69 Temperature: 0.950000 Total energy: -594.127186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.127186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.417924 (E_RNA) where: Base-Base interactions energy: -440.874 where: short stacking energy: -169.171 Base-Backbone interact. energy: -0.002 local terms energy: -153.541069 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -50.813 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: 69 Temperature: 1.000000 Total energy: -601.783437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.783437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.883769 (E_RNA) where: Base-Base interactions energy: -439.143 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.002 local terms energy: -162.738975 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -49.265 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: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -593.272733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.272733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.531550 (E_RNA) where: Base-Base interactions energy: -437.055 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.001 local terms energy: -156.475095 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -518.805269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.805269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.195438 (E_RNA) where: Base-Base interactions energy: -383.910 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.207 local terms energy: -146.078027 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 11.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -526.018837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.018837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.590168 (E_RNA) where: Base-Base interactions energy: -401.802 where: short stacking energy: -142.271 Base-Backbone interact. energy: 1.069 local terms energy: -125.857623 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -38.795 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: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -511.556713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.556713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.637125 (E_RNA) where: Base-Base interactions energy: -384.098 where: short stacking energy: -150.221 Base-Backbone interact. energy: 0.013 local terms energy: -129.552687 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -503.674589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.674589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.513400 (E_RNA) where: Base-Base interactions energy: -374.103 where: short stacking energy: -142.306 Base-Backbone interact. energy: 0.648 local terms energy: -135.057981 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -473.508230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.508230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.754744 (E_RNA) where: Base-Base interactions energy: -353.652 where: short stacking energy: -127.959 Base-Backbone interact. energy: -0.679 local terms energy: -119.423741 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -34.518 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: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -434.138579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.138579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.879689 (E_RNA) where: Base-Base interactions energy: -317.307 where: short stacking energy: -121.944 Base-Backbone interact. energy: -0.146 local terms energy: -122.426456 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -609.156763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.156763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.692852 (E_RNA) where: Base-Base interactions energy: -447.276 where: short stacking energy: -175.518 Base-Backbone interact. energy: -0.000 local terms energy: -162.416101 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -52.480 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: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -608.723896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.723896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.911561 (E_RNA) where: Base-Base interactions energy: -441.291 where: short stacking energy: -171.128 Base-Backbone interact. energy: -0.000 local terms energy: -167.620055 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -594.501562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.501562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.650744 (E_RNA) where: Base-Base interactions energy: -440.524 where: short stacking energy: -171.336 Base-Backbone interact. energy: 0.755 local terms energy: -154.881236 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -47.981 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: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -592.956591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.956591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.285760 (E_RNA) where: Base-Base interactions energy: -425.815 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.000 local terms energy: -167.470771 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -515.655509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.655509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.526032 (E_RNA) where: Base-Base interactions energy: -380.531 where: short stacking energy: -151.579 Base-Backbone interact. energy: -0.086 local terms energy: -145.908993 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 10.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -525.730654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.730654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.872099 (E_RNA) where: Base-Base interactions energy: -390.072 where: short stacking energy: -147.160 Base-Backbone interact. energy: 0.270 local terms energy: -137.069622 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -41.700 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: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -516.405435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.405435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.298249 (E_RNA) where: Base-Base interactions energy: -382.266 where: short stacking energy: -148.562 Base-Backbone interact. energy: 0.499 local terms energy: -136.531784 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -496.405335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.405335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.006754 (E_RNA) where: Base-Base interactions energy: -370.529 where: short stacking energy: -139.190 Base-Backbone interact. energy: -0.014 local terms energy: -130.463675 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -495.801793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.801793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.184983 (E_RNA) where: Base-Base interactions energy: -377.106 where: short stacking energy: -140.136 Base-Backbone interact. energy: 2.064 local terms energy: -122.142529 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -420.252912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.252912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.020420 (E_RNA) where: Base-Base interactions energy: -319.249 where: short stacking energy: -124.082 Base-Backbone interact. energy: 1.551 local terms energy: -112.322554 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 9.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -613.381681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.381681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.584626 (E_RNA) where: Base-Base interactions energy: -452.094 where: short stacking energy: -178.126 Base-Backbone interact. energy: -0.001 local terms energy: -161.489970 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -49.756 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: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -603.512161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.512161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.608972 (E_RNA) where: Base-Base interactions energy: -440.632 where: short stacking energy: -170.607 Base-Backbone interact. energy: -0.000 local terms energy: -162.976329 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -602.345054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.345054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.422451 (E_RNA) where: Base-Base interactions energy: -438.850 where: short stacking energy: -171.790 Base-Backbone interact. energy: -0.044 local terms energy: -163.529140 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -49.966 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: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -584.443799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.443799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.860123 (E_RNA) where: Base-Base interactions energy: -434.438 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.005 local terms energy: -150.417996 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -49.042 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: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -531.112954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.112954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.488010 (E_RNA) where: Base-Base interactions energy: -396.375 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.507 local terms energy: -144.605681 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 10.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -531.361523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.361523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.458690 (E_RNA) where: Base-Base interactions energy: -393.528 where: short stacking energy: -147.485 Base-Backbone interact. energy: -0.199 local terms energy: -139.731238 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -38.804 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: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -516.406288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.406288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.281761 (E_RNA) where: Base-Base interactions energy: -386.535 where: short stacking energy: -142.182 Base-Backbone interact. energy: -0.337 local terms energy: -130.409627 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -503.695935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.695935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.334011 (E_RNA) where: Base-Base interactions energy: -378.910 where: short stacking energy: -141.659 Base-Backbone interact. energy: 1.125 local terms energy: -128.548839 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -487.973890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.973890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.302123 (E_RNA) where: Base-Base interactions energy: -369.746 where: short stacking energy: -141.127 Base-Backbone interact. energy: -0.858 local terms energy: -120.699023 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -407.336533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.336533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.511120 (E_RNA) where: Base-Base interactions energy: -305.137 where: short stacking energy: -118.382 Base-Backbone interact. energy: 5.809 local terms energy: -113.182591 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: 5.175 (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: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -614.505838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.505838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.678340 (E_RNA) where: Base-Base interactions energy: -450.576 where: short stacking energy: -174.756 Base-Backbone interact. energy: -0.002 local terms energy: -164.100153 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -51.126 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: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -607.702250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.702250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.934503 (E_RNA) where: Base-Base interactions energy: -445.910 where: short stacking energy: -173.691 Base-Backbone interact. energy: -0.003 local terms energy: -162.021625 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -598.395629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.395629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.636908 (E_RNA) where: Base-Base interactions energy: -432.919 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.122 local terms energy: -165.595367 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -50.410 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: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -597.718724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.718724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.994920 (E_RNA) where: Base-Base interactions energy: -438.982 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.123 local terms energy: -158.890494 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -50.167 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: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -513.776008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.776008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.451570 (E_RNA) where: Base-Base interactions energy: -378.921 where: short stacking energy: -150.668 Base-Backbone interact. energy: -0.507 local terms energy: -145.023013 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 10.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -513.833910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.833910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.493439 (E_RNA) where: Base-Base interactions energy: -379.821 where: short stacking energy: -142.792 Base-Backbone interact. energy: 3.992 local terms energy: -140.663771 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 2.660 (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: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -513.305729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.305729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.468533 (E_RNA) where: Base-Base interactions energy: -376.456 where: short stacking energy: -143.969 Base-Backbone interact. energy: 0.933 local terms energy: -140.946345 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -39.901 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: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -517.460246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.460246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.407004 (E_RNA) where: Base-Base interactions energy: -379.007 where: short stacking energy: -142.735 Base-Backbone interact. energy: 3.607 local terms energy: -143.007070 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.947 (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: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -486.894449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.894449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.578972 (E_RNA) where: Base-Base interactions energy: -370.463 where: short stacking energy: -140.125 Base-Backbone interact. energy: -0.799 local terms energy: -118.317665 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -402.707166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.707166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.563031 (E_RNA) where: Base-Base interactions energy: -298.261 where: short stacking energy: -124.055 Base-Backbone interact. energy: -1.009 local terms energy: -113.293631 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: 9.856 (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: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -619.343007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.343007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.665611 (E_RNA) where: Base-Base interactions energy: -444.866 where: short stacking energy: -173.541 Base-Backbone interact. energy: -0.000 local terms energy: -174.798952 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -52.974 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -603.953490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.953490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.095935 (E_RNA) where: Base-Base interactions energy: -441.725 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.001 local terms energy: -162.370215 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -51.157 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: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -600.648921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.648921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.835049 (E_RNA) where: Base-Base interactions energy: -440.000 where: short stacking energy: -172.618 Base-Backbone interact. energy: -0.041 local terms energy: -160.861491 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.186 (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: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -593.832464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.832464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.155753 (E_RNA) where: Base-Base interactions energy: -434.923 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.001 local terms energy: -159.231933 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -48.035 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: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -526.987555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.987555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.307016 (E_RNA) where: Base-Base interactions energy: -402.222 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.065 local terms energy: -134.020289 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 9.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -510.725047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.725047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.862845 (E_RNA) where: Base-Base interactions energy: -377.754 where: short stacking energy: -142.568 Base-Backbone interact. energy: 1.530 local terms energy: -135.639485 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -513.540839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.540839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.812397 (E_RNA) where: Base-Base interactions energy: -386.172 where: short stacking energy: -145.434 Base-Backbone interact. energy: 0.662 local terms energy: -129.302323 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -491.617425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.617425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.200081 (E_RNA) where: Base-Base interactions energy: -355.354 where: short stacking energy: -136.640 Base-Backbone interact. energy: 0.003 local terms energy: -139.849211 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -515.703198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.703198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.934826 (E_RNA) where: Base-Base interactions energy: -379.711 where: short stacking energy: -148.397 Base-Backbone interact. energy: 0.787 local terms energy: -138.143446 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -417.564529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.564529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.405295 (E_RNA) where: Base-Base interactions energy: -311.458 where: short stacking energy: -108.989 Base-Backbone interact. energy: 0.005 local terms energy: -111.952710 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -27.914 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: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -614.349460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.349460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.858487 (E_RNA) where: Base-Base interactions energy: -447.584 where: short stacking energy: -172.686 Base-Backbone interact. energy: -0.001 local terms energy: -167.272619 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -49.312 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: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -603.303450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.303450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.920551 (E_RNA) where: Base-Base interactions energy: -442.471 where: short stacking energy: -175.767 Base-Backbone interact. energy: -0.002 local terms energy: -161.447711 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -603.989109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.989109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.481314 (E_RNA) where: Base-Base interactions energy: -440.895 where: short stacking energy: -176.051 Base-Backbone interact. energy: -0.001 local terms energy: -163.586118 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -592.379915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.379915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.407587 (E_RNA) where: Base-Base interactions energy: -437.596 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.041 local terms energy: -155.440553 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -534.796916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.796916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.293891 (E_RNA) where: Base-Base interactions energy: -388.706 where: short stacking energy: -143.892 Base-Backbone interact. energy: -0.123 local terms energy: -146.464743 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -522.418435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.418435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.227773 (E_RNA) where: Base-Base interactions energy: -389.194 where: short stacking energy: -146.156 Base-Backbone interact. energy: -0.283 local terms energy: -143.751544 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -42.606 Dist. restrs. and SS energy: 10.809 (S_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: 74 Temperature: 1.200000 Total energy: -533.687181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.687181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.012518 (E_RNA) where: Base-Base interactions energy: -401.953 where: short stacking energy: -154.790 Base-Backbone interact. energy: -0.594 local terms energy: -131.465836 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -38.384 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: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -468.486202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.486202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.009985 (E_RNA) where: Base-Base interactions energy: -346.634 where: short stacking energy: -127.443 Base-Backbone interact. energy: -0.961 local terms energy: -124.414507 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 3.524 (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: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -502.404680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.404680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.271017 (E_RNA) where: Base-Base interactions energy: -371.887 where: short stacking energy: -137.323 Base-Backbone interact. energy: 1.528 local terms energy: -132.911571 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -434.513451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.513451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.732603 (E_RNA) where: Base-Base interactions energy: -322.920 where: short stacking energy: -120.335 Base-Backbone interact. energy: 0.473 local terms energy: -118.284781 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 6.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -621.815838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.815838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.037609 (E_RNA) where: Base-Base interactions energy: -445.545 where: short stacking energy: -173.626 Base-Backbone interact. energy: -0.009 local terms energy: -176.836363 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -605.131229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.131229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.249261 (E_RNA) where: Base-Base interactions energy: -446.433 where: short stacking energy: -173.106 Base-Backbone interact. energy: -0.017 local terms energy: -158.799436 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -597.154406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.154406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.532960 (E_RNA) where: Base-Base interactions energy: -435.362 where: short stacking energy: -170.405 Base-Backbone interact. energy: -0.043 local terms energy: -162.128034 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -51.093 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: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -585.658380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.658380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.779937 (E_RNA) where: Base-Base interactions energy: -426.441 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.003 local terms energy: -159.428031 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -526.971743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.971743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.783437 (E_RNA) where: Base-Base interactions energy: -393.676 where: short stacking energy: -148.568 Base-Backbone interact. energy: -0.250 local terms energy: -135.857569 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -513.047686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.047686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.632828 (E_RNA) where: Base-Base interactions energy: -381.115 where: short stacking energy: -155.092 Base-Backbone interact. energy: -0.278 local terms energy: -142.248247 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 10.585 (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: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -515.539486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.539486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.296632 (E_RNA) where: Base-Base interactions energy: -370.170 where: short stacking energy: -134.714 Base-Backbone interact. energy: -0.626 local terms energy: -145.500618 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -502.026350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.026350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.562162 (E_RNA) where: Base-Base interactions energy: -380.163 where: short stacking energy: -141.943 Base-Backbone interact. energy: -0.814 local terms energy: -125.585663 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 4.536 (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: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -487.932304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.932304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.680210 (E_RNA) where: Base-Base interactions energy: -360.491 where: short stacking energy: -135.273 Base-Backbone interact. energy: -0.812 local terms energy: -136.376747 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 9.748 (S_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: 75 Temperature: 1.350000 Total energy: -447.944746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.944746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.394890 (E_RNA) where: Base-Base interactions energy: -324.074 where: short stacking energy: -131.811 Base-Backbone interact. energy: -0.151 local terms energy: -133.170223 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 9.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -616.156538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.156538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.375456 (E_RNA) where: Base-Base interactions energy: -442.812 where: short stacking energy: -172.089 Base-Backbone interact. energy: -0.008 local terms energy: -173.555398 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -608.596486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.596486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.020627 (E_RNA) where: Base-Base interactions energy: -448.073 where: short stacking energy: -176.097 Base-Backbone interact. energy: -0.001 local terms energy: -161.113828 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -592.383013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.383013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.600883 (E_RNA) where: Base-Base interactions energy: -432.937 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.019 local terms energy: -159.645107 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -51.693 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: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -583.997025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.997025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.481025 (E_RNA) where: Base-Base interactions energy: -432.214 where: short stacking energy: -168.326 Base-Backbone interact. energy: -0.001 local terms energy: -152.266535 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -528.888012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.888012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.922926 (E_RNA) where: Base-Base interactions energy: -391.102 where: short stacking energy: -149.176 Base-Backbone interact. energy: -0.243 local terms energy: -138.577644 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -38.261 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: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -524.980102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.980102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.354191 (E_RNA) where: Base-Base interactions energy: -394.924 where: short stacking energy: -154.957 Base-Backbone interact. energy: -0.253 local terms energy: -139.177199 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 9.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -513.044913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.044913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.630652 (E_RNA) where: Base-Base interactions energy: -376.070 where: short stacking energy: -139.778 Base-Backbone interact. energy: 2.304 local terms energy: -139.864761 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -40.018 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: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -511.764158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.764158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.058193 (E_RNA) where: Base-Base interactions energy: -380.079 where: short stacking energy: -142.471 Base-Backbone interact. energy: 1.981 local terms energy: -134.959965 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -40.913 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: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -470.113942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.113942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.583639 (E_RNA) where: Base-Base interactions energy: -347.716 where: short stacking energy: -131.572 Base-Backbone interact. energy: -0.152 local terms energy: -123.715891 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -492.968443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.968443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.016895 (E_RNA) where: Base-Base interactions energy: -368.905 where: short stacking energy: -135.422 Base-Backbone interact. energy: -0.537 local terms energy: -127.574738 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. 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: -616.652719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.652719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.773935 (E_RNA) where: Base-Base interactions energy: -449.438 where: short stacking energy: -175.498 Base-Backbone interact. energy: -0.001 local terms energy: -167.335188 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -596.923871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.923871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.144619 (E_RNA) where: Base-Base interactions energy: -438.326 where: short stacking energy: -173.548 Base-Backbone interact. energy: -0.002 local terms energy: -159.756654 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -597.035747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.035747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.106740 (E_RNA) where: Base-Base interactions energy: -447.849 where: short stacking energy: -172.071 Base-Backbone interact. energy: -0.000 local terms energy: -149.257805 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -48.335 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: 77 Temperature: 1.050000 Total energy: -583.054430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.054430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.253383 (E_RNA) where: Base-Base interactions energy: -440.113 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.265 local terms energy: -142.875265 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -526.904848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.904848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.864620 (E_RNA) where: Base-Base interactions energy: -393.896 where: short stacking energy: -143.629 Base-Backbone interact. energy: 2.857 local terms energy: -136.825466 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -507.382136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.382136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.650468 (E_RNA) where: Base-Base interactions energy: -377.891 where: short stacking energy: -145.318 Base-Backbone interact. energy: -0.265 local terms energy: -131.494768 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 2.268 (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: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -518.475889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.475889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.287632 (E_RNA) where: Base-Base interactions energy: -390.334 where: short stacking energy: -152.189 Base-Backbone interact. energy: -0.015 local terms energy: -140.208181 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: 11.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -519.027942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.027942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.135791 (E_RNA) where: Base-Base interactions energy: -392.636 where: short stacking energy: -141.455 Base-Backbone interact. energy: -1.408 local terms energy: -125.090974 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -481.744162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.744162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.434713 (E_RNA) where: Base-Base interactions energy: -368.726 where: short stacking energy: -137.480 Base-Backbone interact. energy: -0.143 local terms energy: -118.566093 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -486.632321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.632321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.034891 (E_RNA) where: Base-Base interactions energy: -369.420 where: short stacking energy: -140.912 Base-Backbone interact. energy: 0.001 local terms energy: -119.615358 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -606.998991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.998991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.125363 (E_RNA) where: Base-Base interactions energy: -446.188 where: short stacking energy: -173.944 Base-Backbone interact. energy: -0.079 local terms energy: -162.826391 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -607.732945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.732945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.981591 (E_RNA) where: Base-Base interactions energy: -442.367 where: short stacking energy: -169.944 Base-Backbone interact. energy: -0.240 local terms energy: -165.374839 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -48.354 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: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -600.007895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.007895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.135483 (E_RNA) where: Base-Base interactions energy: -444.054 where: short stacking energy: -175.197 Base-Backbone interact. energy: -0.000 local terms energy: -156.081393 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -49.829 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: 78 Temperature: 1.050000 Total energy: -587.961368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.961368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.537309 (E_RNA) where: Base-Base interactions energy: -437.624 where: short stacking energy: -173.304 Base-Backbone interact. energy: -0.002 local terms energy: -150.911308 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -50.949 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: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -519.759433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.759433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.515845 (E_RNA) where: Base-Base interactions energy: -390.255 where: short stacking energy: -149.764 Base-Backbone interact. energy: 0.672 local terms energy: -130.932141 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -512.978190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.978190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.847903 (E_RNA) where: Base-Base interactions energy: -389.417 where: short stacking energy: -145.764 Base-Backbone interact. energy: -0.598 local terms energy: -123.832936 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -510.884445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.884445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.878282 (E_RNA) where: Base-Base interactions energy: -379.866 where: short stacking energy: -139.580 Base-Backbone interact. energy: 0.986 local terms energy: -133.997876 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -508.744451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.744451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.863644 (E_RNA) where: Base-Base interactions energy: -372.562 where: short stacking energy: -150.167 Base-Backbone interact. energy: -0.087 local terms energy: -148.288354 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 12.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -471.838772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.838772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.376945 (E_RNA) where: Base-Base interactions energy: -362.191 where: short stacking energy: -128.653 Base-Backbone interact. energy: 1.183 local terms energy: -111.368466 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -31.938 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: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -469.749611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.749611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.159167 (E_RNA) where: Base-Base interactions energy: -343.444 where: short stacking energy: -125.122 Base-Backbone interact. energy: -1.290 local terms energy: -134.425222 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 9.410 (S_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: 79 Temperature: 0.900000 Total energy: -602.639467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.639467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.804185 (E_RNA) where: Base-Base interactions energy: -444.259 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.731 local terms energy: -158.467735 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -606.832391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.832391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.230154 (E_RNA) where: Base-Base interactions energy: -444.369 where: short stacking energy: -176.377 Base-Backbone interact. energy: -0.240 local terms energy: -162.620982 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -599.703104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.703104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.710263 (E_RNA) where: Base-Base interactions energy: -439.069 where: short stacking energy: -167.476 Base-Backbone interact. energy: -0.000 local terms energy: -160.641045 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -580.795107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.795107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.359152 (E_RNA) where: Base-Base interactions energy: -423.348 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.002 local terms energy: -158.009350 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -51.156 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: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -526.564479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.564479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.943253 (E_RNA) where: Base-Base interactions energy: -396.056 where: short stacking energy: -146.809 Base-Backbone interact. energy: 0.854 local terms energy: -133.740976 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -526.748570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.748570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.929232 (E_RNA) where: Base-Base interactions energy: -385.991 where: short stacking energy: -145.846 Base-Backbone interact. energy: 0.823 local terms energy: -145.761918 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -504.913024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.913024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.040268 (E_RNA) where: Base-Base interactions energy: -382.558 where: short stacking energy: -142.338 Base-Backbone interact. energy: 0.361 local terms energy: -124.843558 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -504.541490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.541490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.392437 (E_RNA) where: Base-Base interactions energy: -376.819 where: short stacking energy: -150.224 Base-Backbone interact. energy: -0.094 local terms energy: -142.416845 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 10.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.937 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -496.878063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.878063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.562111 (E_RNA) where: Base-Base interactions energy: -365.489 where: short stacking energy: -140.922 Base-Backbone interact. energy: 1.027 local terms energy: -134.099857 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -466.978769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.978769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.124024 (E_RNA) where: Base-Base interactions energy: -345.515 where: short stacking energy: -131.308 Base-Backbone interact. energy: -0.635 local terms energy: -126.973744 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -604.471432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.471432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.726216 (E_RNA) where: Base-Base interactions energy: -441.322 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.002 local terms energy: -163.825434 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -609.176663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.176663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.280010 (E_RNA) where: Base-Base interactions energy: -445.742 where: short stacking energy: -174.758 Base-Backbone interact. energy: -0.000 local terms energy: -163.538050 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -49.475 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: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -592.707949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.707949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.937605 (E_RNA) where: Base-Base interactions energy: -436.021 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.123 local terms energy: -156.792890 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -584.088227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.088227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.335261 (E_RNA) where: Base-Base interactions energy: -427.410 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.001 local terms energy: -156.924450 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -519.088944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.088944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.872096 (E_RNA) where: Base-Base interactions energy: -377.444 where: short stacking energy: -140.494 Base-Backbone interact. energy: 1.812 local terms energy: -144.240222 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -35.997 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: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -531.028192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.028192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.599049 (E_RNA) where: Base-Base interactions energy: -392.185 where: short stacking energy: -148.031 Base-Backbone interact. energy: -0.245 local terms energy: -139.168331 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -39.767 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: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -505.739751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.739751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.532428 (E_RNA) where: Base-Base interactions energy: -380.023 where: short stacking energy: -148.854 Base-Backbone interact. energy: -0.477 local terms energy: -135.032211 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 9.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -519.619105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.619105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.264234 (E_RNA) where: Base-Base interactions energy: -379.388 where: short stacking energy: -140.501 Base-Backbone interact. energy: -0.436 local terms energy: -140.439797 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -470.438893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.438893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.015959 (E_RNA) where: Base-Base interactions energy: -358.656 where: short stacking energy: -138.620 Base-Backbone interact. energy: -0.203 local terms energy: -116.276640 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -483.546597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.546597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.036037 (E_RNA) where: Base-Base interactions energy: -363.152 where: short stacking energy: -137.714 Base-Backbone interact. energy: 1.324 local terms energy: -123.208026 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -35.093 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: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -610.589589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.589589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.835057 (E_RNA) where: Base-Base interactions energy: -441.572 where: short stacking energy: -171.388 Base-Backbone interact. energy: -0.001 local terms energy: -169.345650 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -603.189441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.189441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.584830 (E_RNA) where: Base-Base interactions energy: -442.721 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.044 local terms energy: -160.818987 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -50.608 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: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -600.535920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.535920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.830469 (E_RNA) where: Base-Base interactions energy: -452.729 where: short stacking energy: -176.775 Base-Backbone interact. energy: -0.003 local terms energy: -148.099379 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -589.375349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.375349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.738109 (E_RNA) where: Base-Base interactions energy: -427.077 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.002 local terms energy: -162.659370 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -521.950365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.950365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.467096 (E_RNA) where: Base-Base interactions energy: -374.416 where: short stacking energy: -146.092 Base-Backbone interact. energy: -0.096 local terms energy: -149.956013 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 2.517 (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: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -525.694056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.694056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.266068 (E_RNA) where: Base-Base interactions energy: -383.473 where: short stacking energy: -153.197 Base-Backbone interact. energy: -0.037 local terms energy: -152.756236 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 10.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -525.523486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.523486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.152249 (E_RNA) where: Base-Base interactions energy: -379.433 where: short stacking energy: -140.021 Base-Backbone interact. energy: -0.361 local terms energy: -149.358377 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -516.389082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.389082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.767667 (E_RNA) where: Base-Base interactions energy: -380.499 where: short stacking energy: -145.593 Base-Backbone interact. energy: -0.222 local terms energy: -137.047235 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -442.889274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.889274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.011776 (E_RNA) where: Base-Base interactions energy: -332.973 where: short stacking energy: -123.577 Base-Backbone interact. energy: 1.040 local terms energy: -120.078317 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 9.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -467.844876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.844876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.856974 (E_RNA) where: Base-Base interactions energy: -354.938 where: short stacking energy: -136.688 Base-Backbone interact. energy: 1.382 local terms energy: -118.301095 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -6.283 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -606.594343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.594343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.866047 (E_RNA) where: Base-Base interactions energy: -441.161 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.239 local terms energy: -165.466019 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -601.267004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.267004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.589588 (E_RNA) where: Base-Base interactions energy: -442.509 where: short stacking energy: -171.977 Base-Backbone interact. energy: -0.001 local terms energy: -159.079359 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -50.582 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: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -598.123258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.123258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.432115 (E_RNA) where: Base-Base interactions energy: -438.238 where: short stacking energy: -172.818 Base-Backbone interact. energy: -0.123 local terms energy: -160.234566 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -590.000732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.000732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.465127 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.001 local terms energy: -158.929299 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -526.991385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.991385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.283606 (E_RNA) where: Base-Base interactions energy: -397.396 where: short stacking energy: -145.358 Base-Backbone interact. energy: 2.526 local terms energy: -132.414202 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -38.666 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: 82 Temperature: 1.150000 Total energy: -522.980065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.980065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.749505 (E_RNA) where: Base-Base interactions energy: -384.920 where: short stacking energy: -145.071 Base-Backbone interact. energy: -0.102 local terms energy: -151.523670 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 10.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.797 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -527.486905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.486905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.190017 (E_RNA) where: Base-Base interactions energy: -376.910 where: short stacking energy: -139.328 Base-Backbone interact. energy: -0.791 local terms energy: -150.489370 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -41.915 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: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -514.567463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.567463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.679341 (E_RNA) where: Base-Base interactions energy: -377.360 where: short stacking energy: -141.908 Base-Backbone interact. energy: 2.584 local terms energy: -140.903459 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -40.198 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: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -463.206491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.206491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.072258 (E_RNA) where: Base-Base interactions energy: -331.308 where: short stacking energy: -124.956 Base-Backbone interact. energy: -0.303 local terms energy: -134.461644 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -465.088150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.088150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.913262 (E_RNA) where: Base-Base interactions energy: -342.562 where: short stacking energy: -135.290 Base-Backbone interact. energy: -0.699 local terms energy: -130.651818 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 8.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -609.203087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.203087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.429099 (E_RNA) where: Base-Base interactions energy: -450.267 where: short stacking energy: -178.693 Base-Backbone interact. energy: -0.180 local terms energy: -158.981815 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -600.789645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.789645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.863943 (E_RNA) where: Base-Base interactions energy: -446.325 where: short stacking energy: -173.242 Base-Backbone interact. energy: -0.002 local terms energy: -154.536725 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -604.034538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.034538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.302810 (E_RNA) where: Base-Base interactions energy: -446.558 where: short stacking energy: -170.588 Base-Backbone interact. energy: -0.290 local terms energy: -158.052212 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -593.521260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.521260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.267918 (E_RNA) where: Base-Base interactions energy: -438.515 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.003 local terms energy: -155.749504 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -50.287 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: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -540.537154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.537154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.995766 (E_RNA) where: Base-Base interactions energy: -394.797 where: short stacking energy: -147.868 Base-Backbone interact. energy: -0.463 local terms energy: -146.230408 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -533.617511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.617511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.920743 (E_RNA) where: Base-Base interactions energy: -399.967 where: short stacking energy: -150.539 Base-Backbone interact. energy: 1.746 local terms energy: -135.700250 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -514.121917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.121917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.523671 (E_RNA) where: Base-Base interactions energy: -374.713 where: short stacking energy: -143.446 Base-Backbone interact. energy: -0.086 local terms energy: -147.876486 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 8.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -505.139090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.139090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.076383 (E_RNA) where: Base-Base interactions energy: -378.193 where: short stacking energy: -145.375 Base-Backbone interact. energy: 1.822 local terms energy: -129.705536 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 0.937 (S_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: 83 Temperature: 1.300000 Total energy: -482.552073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.552073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.199004 (E_RNA) where: Base-Base interactions energy: -351.415 where: short stacking energy: -134.528 Base-Backbone interact. energy: 0.258 local terms energy: -133.041741 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -454.818608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.818608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.674029 (E_RNA) where: Base-Base interactions energy: -331.368 where: short stacking energy: -135.554 Base-Backbone interact. energy: 1.590 local terms energy: -133.896381 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 8.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -606.887648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.887648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.914820 (E_RNA) where: Base-Base interactions energy: -448.935 where: short stacking energy: -173.747 Base-Backbone interact. energy: -0.001 local terms energy: -157.979248 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -602.381195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.381195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.485756 (E_RNA) where: Base-Base interactions energy: -439.251 where: short stacking energy: -171.246 Base-Backbone interact. energy: -0.024 local terms energy: -163.210213 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -596.318123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.318123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.569397 (E_RNA) where: Base-Base interactions energy: -434.625 where: short stacking energy: -169.355 Base-Backbone interact. energy: -0.003 local terms energy: -161.941522 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -592.421871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.421871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.761676 (E_RNA) where: Base-Base interactions energy: -441.496 where: short stacking energy: -171.229 Base-Backbone interact. energy: -0.000 local terms energy: -151.265478 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -47.386 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: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -551.974661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.974661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.673686 (E_RNA) where: Base-Base interactions energy: -406.594 where: short stacking energy: -157.482 Base-Backbone interact. energy: 0.492 local terms energy: -146.571121 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -39.942 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: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -529.587577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.587577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.967104 (E_RNA) where: Base-Base interactions energy: -387.055 where: short stacking energy: -145.914 Base-Backbone interact. energy: 2.425 local terms energy: -146.336670 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: 1.380 (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: 84 Temperature: 1.200000 Total energy: -514.664152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.664152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.397212 (E_RNA) where: Base-Base interactions energy: -379.194 where: short stacking energy: -147.714 Base-Backbone interact. energy: -0.038 local terms energy: -145.264777 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 9.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -524.831556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.831556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.571952 (E_RNA) where: Base-Base interactions energy: -379.334 where: short stacking energy: -142.450 Base-Backbone interact. energy: 0.338 local terms energy: -146.576019 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -481.095148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.095148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.331614 (E_RNA) where: Base-Base interactions energy: -356.087 where: short stacking energy: -138.283 Base-Backbone interact. energy: -0.468 local terms energy: -132.776602 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 8.236 (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: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -482.247945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.247945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.030104 (E_RNA) where: Base-Base interactions energy: -358.324 where: short stacking energy: -132.312 Base-Backbone interact. energy: 0.388 local terms energy: -129.093762 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -597.309298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.309298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.474893 (E_RNA) where: Base-Base interactions energy: -441.221 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.122 local terms energy: -156.131262 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -49.464 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: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -601.022192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.022192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.460749 (E_RNA) where: Base-Base interactions energy: -436.271 where: short stacking energy: -174.280 Base-Backbone interact. energy: -0.247 local terms energy: -164.943008 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -600.746277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.746277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.955237 (E_RNA) where: Base-Base interactions energy: -440.592 where: short stacking energy: -171.800 Base-Backbone interact. energy: -0.005 local terms energy: -160.357638 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -546.837008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.837008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.223751 (E_RNA) where: Base-Base interactions energy: -404.776 where: short stacking energy: -151.162 Base-Backbone interact. energy: 0.802 local terms energy: -143.249527 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -41.636 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: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -580.928316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.928316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.340242 (E_RNA) where: Base-Base interactions energy: -427.603 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.001 local terms energy: -153.737013 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -519.255965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.255965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.696045 (E_RNA) where: Base-Base interactions energy: -387.206 where: short stacking energy: -143.599 Base-Backbone interact. energy: -0.132 local terms energy: -132.740771 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.440 (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: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -511.739167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.739167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.506969 (E_RNA) where: Base-Base interactions energy: -385.340 where: short stacking energy: -151.206 Base-Backbone interact. energy: -0.012 local terms energy: -140.924709 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 13.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -534.247364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.247364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.928436 (E_RNA) where: Base-Base interactions energy: -390.478 where: short stacking energy: -148.215 Base-Backbone interact. energy: -0.625 local terms energy: -143.824933 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -467.202937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.202937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.698148 (E_RNA) where: Base-Base interactions energy: -352.250 where: short stacking energy: -133.838 Base-Backbone interact. energy: -0.151 local terms energy: -125.296939 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 10.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -473.543906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.543906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.148111 (E_RNA) where: Base-Base interactions energy: -366.464 where: short stacking energy: -136.973 Base-Backbone interact. energy: -0.095 local terms energy: -108.589538 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -33.280 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: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -605.044507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.044507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.131425 (E_RNA) where: Base-Base interactions energy: -448.334 where: short stacking energy: -176.053 Base-Backbone interact. energy: -0.001 local terms energy: -156.796432 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -52.068 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: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -608.588024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.588024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.019798 (E_RNA) where: Base-Base interactions energy: -446.234 where: short stacking energy: -177.572 Base-Backbone interact. energy: -0.001 local terms energy: -162.785363 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -47.942 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: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -558.654384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.654384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.836322 (E_RNA) where: Base-Base interactions energy: -414.651 where: short stacking energy: -159.458 Base-Backbone interact. energy: 1.271 local terms energy: -145.456021 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -41.722 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: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -591.656515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.656515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.814000 (E_RNA) where: Base-Base interactions energy: -432.127 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.000 local terms energy: -159.686907 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -48.899 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: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -581.121059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.121059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.292218 (E_RNA) where: Base-Base interactions energy: -433.561 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.017 local terms energy: -147.714367 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -46.570 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: 86 Temperature: 1.150000 Total energy: -531.269665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.269665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.109030 (E_RNA) where: Base-Base interactions energy: -403.863 where: short stacking energy: -145.258 Base-Backbone interact. energy: 2.361 local terms energy: -130.656624 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -530.815397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.815397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.439001 (E_RNA) where: Base-Base interactions energy: -394.063 where: short stacking energy: -153.581 Base-Backbone interact. energy: 0.249 local terms energy: -137.624997 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -40.054 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: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -527.741316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.741316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.134897 (E_RNA) where: Base-Base interactions energy: -389.866 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.053 local terms energy: -149.216565 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 11.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -477.576004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.576004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.616019 (E_RNA) where: Base-Base interactions energy: -348.362 where: short stacking energy: -134.291 Base-Backbone interact. energy: -1.956 local terms energy: -134.298171 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 7.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -455.032751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.032751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.039384 (E_RNA) where: Base-Base interactions energy: -350.202 where: short stacking energy: -131.342 Base-Backbone interact. energy: -0.349 local terms energy: -112.488957 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 8.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -605.975530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.975530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.443591 (E_RNA) where: Base-Base interactions energy: -449.920 where: short stacking energy: -174.732 Base-Backbone interact. energy: -0.001 local terms energy: -156.522607 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -50.911 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: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -607.903033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.903033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.275350 (E_RNA) where: Base-Base interactions energy: -443.993 where: short stacking energy: -178.811 Base-Backbone interact. energy: -0.000 local terms energy: -164.281988 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -564.063890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.063890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.288868 (E_RNA) where: Base-Base interactions energy: -405.182 where: short stacking energy: -151.765 Base-Backbone interact. energy: 2.969 local terms energy: -162.075771 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -42.697 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: 87 Temperature: 1.050000 Total energy: -594.676316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.676316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.323396 (E_RNA) where: Base-Base interactions energy: -440.039 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.198 local terms energy: -155.371884 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -583.304109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.304109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.822630 (E_RNA) where: Base-Base interactions energy: -431.541 where: short stacking energy: -170.624 Base-Backbone interact. energy: -0.001 local terms energy: -152.280557 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -48.825 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: 87 Temperature: 1.150000 Total energy: -527.552921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.552921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.216862 (E_RNA) where: Base-Base interactions energy: -383.374 where: short stacking energy: -148.216 Base-Backbone interact. energy: -0.362 local terms energy: -145.480833 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -530.474266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.474266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.848123 (E_RNA) where: Base-Base interactions energy: -393.664 where: short stacking energy: -149.967 Base-Backbone interact. energy: -0.200 local terms energy: -139.023065 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -505.460458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.460458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.505314 (E_RNA) where: Base-Base interactions energy: -386.154 where: short stacking energy: -149.185 Base-Backbone interact. energy: -0.006 local terms energy: -131.762577 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 11.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -490.408347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.408347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.935653 (E_RNA) where: Base-Base interactions energy: -356.119 where: short stacking energy: -133.249 Base-Backbone interact. energy: -0.220 local terms energy: -134.596831 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -39.447 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: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -445.770851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.770851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.057931 (E_RNA) where: Base-Base interactions energy: -339.828 where: short stacking energy: -124.925 Base-Backbone interact. energy: -0.201 local terms energy: -107.028946 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 1.287 (S_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: 88 Temperature: 0.900000 Total energy: -610.827557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.827557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.941295 (E_RNA) where: Base-Base interactions energy: -440.957 where: short stacking energy: -171.650 Base-Backbone interact. energy: -0.002 local terms energy: -169.981893 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -598.751330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.751330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.995514 (E_RNA) where: Base-Base interactions energy: -434.727 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.211 local terms energy: -164.057548 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -50.361 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: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -590.268601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.268601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.579921 (E_RNA) where: Base-Base interactions energy: -430.509 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.290 local terms energy: -159.780327 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -51.384 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: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -552.053161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.053161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.220193 (E_RNA) where: Base-Base interactions energy: -411.984 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.040 local terms energy: -140.195487 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -40.187 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: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -589.901985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.901985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.111731 (E_RNA) where: Base-Base interactions energy: -441.170 where: short stacking energy: -175.638 Base-Backbone interact. energy: -0.290 local terms energy: -148.651461 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -529.880031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.880031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.280052 (E_RNA) where: Base-Base interactions energy: -392.273 where: short stacking energy: -142.253 Base-Backbone interact. energy: 4.464 local terms energy: -142.471046 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -39.582 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: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -542.559285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.559285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.822713 (E_RNA) where: Base-Base interactions energy: -410.262 where: short stacking energy: -157.331 Base-Backbone interact. energy: -0.460 local terms energy: -132.661299 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -511.934491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.934491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.137267 (E_RNA) where: Base-Base interactions energy: -381.410 where: short stacking energy: -150.837 Base-Backbone interact. energy: 0.056 local terms energy: -141.783305 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 11.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -490.586907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.586907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.372874 (E_RNA) where: Base-Base interactions energy: -363.140 where: short stacking energy: -143.063 Base-Backbone interact. energy: -0.048 local terms energy: -130.185221 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -458.089426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.089426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.233361 (E_RNA) where: Base-Base interactions energy: -342.729 where: short stacking energy: -132.160 Base-Backbone interact. energy: 1.072 local terms energy: -129.576311 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -32.410 Dist. restrs. and SS energy: 13.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -613.375403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.375403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.477971 (E_RNA) where: Base-Base interactions energy: -448.210 where: short stacking energy: -175.393 Base-Backbone interact. energy: -0.001 local terms energy: -165.267058 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -50.667 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: 89 Temperature: 0.950000 Total energy: -600.791815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.791815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.993042 (E_RNA) where: Base-Base interactions energy: -431.428 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.000 local terms energy: -169.564836 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -51.639 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: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -585.977794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.977794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.101566 (E_RNA) where: Base-Base interactions energy: -426.861 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.001 local terms energy: -159.238900 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -50.767 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: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -596.765532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.765532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.881169 (E_RNA) where: Base-Base interactions energy: -442.232 where: short stacking energy: -173.917 Base-Backbone interact. energy: -0.000 local terms energy: -154.648934 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -543.987592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.987592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.474267 (E_RNA) where: Base-Base interactions energy: -411.870 where: short stacking energy: -156.004 Base-Backbone interact. energy: 2.044 local terms energy: -134.648375 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -40.730 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: 89 Temperature: 1.150000 Total energy: -537.164535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.164535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.405585 (E_RNA) where: Base-Base interactions energy: -393.731 where: short stacking energy: -140.654 Base-Backbone interact. energy: 0.982 local terms energy: -144.657084 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -519.225308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.225308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.798928 (E_RNA) where: Base-Base interactions energy: -387.138 where: short stacking energy: -135.066 Base-Backbone interact. energy: 2.371 local terms energy: -135.031954 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -506.526126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.526126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.046101 (E_RNA) where: Base-Base interactions energy: -381.952 where: short stacking energy: -155.079 Base-Backbone interact. energy: -0.106 local terms energy: -132.988061 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 8.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -489.699395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.699395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.590411 (E_RNA) where: Base-Base interactions energy: -357.264 where: short stacking energy: -135.624 Base-Backbone interact. energy: 0.419 local terms energy: -140.124927 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 6.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -472.636588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.636588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.767995 (E_RNA) where: Base-Base interactions energy: -351.700 where: short stacking energy: -136.486 Base-Backbone interact. energy: 0.520 local terms energy: -125.587824 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -611.984251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.984251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.192077 (E_RNA) where: Base-Base interactions energy: -444.133 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.001 local terms energy: -168.057698 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -612.265015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.265015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.707105 (E_RNA) where: Base-Base interactions energy: -447.033 where: short stacking energy: -174.912 Base-Backbone interact. energy: -0.009 local terms energy: -165.664442 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -586.857749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.857749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.081438 (E_RNA) where: Base-Base interactions energy: -430.980 where: short stacking energy: -166.661 Base-Backbone interact. energy: -0.362 local terms energy: -155.739517 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -591.984006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.984006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.188272 (E_RNA) where: Base-Base interactions energy: -433.892 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.005 local terms energy: -158.290588 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -48.917 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: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -529.313673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.313673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.133297 (E_RNA) where: Base-Base interactions energy: -387.314 where: short stacking energy: -139.530 Base-Backbone interact. energy: 0.672 local terms energy: -143.492114 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 0.820 (S_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: 90 Temperature: 1.150000 Total energy: -546.270628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.270628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.537148 (E_RNA) where: Base-Base interactions energy: -402.763 where: short stacking energy: -154.149 Base-Backbone interact. energy: 0.253 local terms energy: -144.026389 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -525.516154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.516154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.155716 (E_RNA) where: Base-Base interactions energy: -395.191 where: short stacking energy: -153.274 Base-Backbone interact. energy: -0.020 local terms energy: -136.943881 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 6.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -513.034525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.034525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.079250 (E_RNA) where: Base-Base interactions energy: -392.860 where: short stacking energy: -144.629 Base-Backbone interact. energy: -0.821 local terms energy: -120.397801 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -497.622661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.622661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.302741 (E_RNA) where: Base-Base interactions energy: -367.867 where: short stacking energy: -138.228 Base-Backbone interact. energy: 2.891 local terms energy: -134.326776 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -459.080186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.080186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.561862 (E_RNA) where: Base-Base interactions energy: -343.448 where: short stacking energy: -132.941 Base-Backbone interact. energy: -0.255 local terms energy: -124.859051 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: 9.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -604.494197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.494197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.550265 (E_RNA) where: Base-Base interactions energy: -441.541 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.004 local terms energy: -163.005569 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -601.877567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.877567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.347566 (E_RNA) where: Base-Base interactions energy: -437.409 where: short stacking energy: -170.807 Base-Backbone interact. energy: -0.004 local terms energy: -164.935173 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -50.355 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: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -594.837663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.837663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.042570 (E_RNA) where: Base-Base interactions energy: -439.358 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.000 local terms energy: -155.684214 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -50.392 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: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -595.592891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.592891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.709446 (E_RNA) where: Base-Base interactions energy: -437.065 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.002 local terms energy: -158.642465 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -51.659 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: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -531.097676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.097676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.760253 (E_RNA) where: Base-Base interactions energy: -393.719 where: short stacking energy: -145.717 Base-Backbone interact. energy: -0.371 local terms energy: -138.009952 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -518.522716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.522716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.194448 (E_RNA) where: Base-Base interactions energy: -388.509 where: short stacking energy: -151.377 Base-Backbone interact. energy: -0.155 local terms energy: -137.529964 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 7.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -530.708598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.708598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.826028 (E_RNA) where: Base-Base interactions energy: -400.117 where: short stacking energy: -148.280 Base-Backbone interact. energy: -0.814 local terms energy: -129.895166 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -41.493 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: 91 Temperature: 1.250000 Total energy: -503.582282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.582282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.041737 (E_RNA) where: Base-Base interactions energy: -383.742 where: short stacking energy: -139.202 Base-Backbone interact. energy: 4.479 local terms energy: -125.065817 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -10.918 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -512.727205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.727205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.725534 (E_RNA) where: Base-Base interactions energy: -386.870 where: short stacking energy: -145.868 Base-Backbone interact. energy: 2.441 local terms energy: -130.296519 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -451.234254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.234254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.138014 (E_RNA) where: Base-Base interactions energy: -336.441 where: short stacking energy: -133.977 Base-Backbone interact. energy: -0.401 local terms energy: -125.296189 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 10.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -603.174053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.174053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.373704 (E_RNA) where: Base-Base interactions energy: -447.646 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.010 local terms energy: -155.717581 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -594.575148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.575148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.934855 (E_RNA) where: Base-Base interactions energy: -444.679 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.002 local terms energy: -150.253800 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -51.475 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: 92 Temperature: 1.000000 Total energy: -594.130357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.130357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.307246 (E_RNA) where: Base-Base interactions energy: -434.375 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.004 local terms energy: -159.928551 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -595.603904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.603904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.845275 (E_RNA) where: Base-Base interactions energy: -431.192 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.411 local terms energy: -164.242289 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -51.212 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: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -541.901003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.901003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.314649 (E_RNA) where: Base-Base interactions energy: -407.191 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.008 local terms energy: -143.914515 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 8.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -530.445666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.445666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.161644 (E_RNA) where: Base-Base interactions energy: -387.034 where: short stacking energy: -148.284 Base-Backbone interact. energy: -0.044 local terms energy: -145.001652 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -530.755559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.755559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.164207 (E_RNA) where: Base-Base interactions energy: -385.952 where: short stacking energy: -137.900 Base-Backbone interact. energy: -0.586 local terms energy: -144.626109 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -513.505423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.505423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.712380 (E_RNA) where: Base-Base interactions energy: -389.005 where: short stacking energy: -144.256 Base-Backbone interact. energy: 0.389 local terms energy: -125.180689 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -501.701282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.701282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.647366 (E_RNA) where: Base-Base interactions energy: -361.188 where: short stacking energy: -135.071 Base-Backbone interact. energy: 0.920 local terms energy: -142.379426 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -465.773757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.773757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.451289 (E_RNA) where: Base-Base interactions energy: -338.775 where: short stacking energy: -136.005 Base-Backbone interact. energy: -0.357 local terms energy: -132.320031 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 5.678 (S_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: 93 Temperature: 0.900000 Total energy: -607.384516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.384516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.475498 (E_RNA) where: Base-Base interactions energy: -447.767 where: short stacking energy: -178.611 Base-Backbone interact. energy: -0.001 local terms energy: -159.707992 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -614.443921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.443921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.739984 (E_RNA) where: Base-Base interactions energy: -447.402 where: short stacking energy: -175.437 Base-Backbone interact. energy: -0.000 local terms energy: -167.337569 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -594.744610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.744610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.772106 (E_RNA) where: Base-Base interactions energy: -440.432 where: short stacking energy: -172.118 Base-Backbone interact. energy: -0.000 local terms energy: -154.942517 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -585.749997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.749997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.950462 (E_RNA) where: Base-Base interactions energy: -435.342 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.004 local terms energy: -150.604647 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -546.404330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.404330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.289471 (E_RNA) where: Base-Base interactions energy: -406.063 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.045 local terms energy: -149.295419 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 7.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -525.585206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.585206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.603927 (E_RNA) where: Base-Base interactions energy: -394.223 where: short stacking energy: -145.773 Base-Backbone interact. energy: 2.861 local terms energy: -135.241984 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -522.642068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.642068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.058115 (E_RNA) where: Base-Base interactions energy: -391.547 where: short stacking energy: -147.482 Base-Backbone interact. energy: 0.688 local terms energy: -133.198334 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 1.416 (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: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -507.541053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.541053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.314314 (E_RNA) where: Base-Base interactions energy: -370.128 where: short stacking energy: -139.866 Base-Backbone interact. energy: -0.488 local terms energy: -139.698684 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -490.861832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.861832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.948030 (E_RNA) where: Base-Base interactions energy: -377.324 where: short stacking energy: -140.668 Base-Backbone interact. energy: -0.375 local terms energy: -121.594090 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -458.276040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.276040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.360431 (E_RNA) where: Base-Base interactions energy: -348.628 where: short stacking energy: -129.125 Base-Backbone interact. energy: -1.720 local terms energy: -111.012584 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -615.250275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.250275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.636186 (E_RNA) where: Base-Base interactions energy: -443.628 where: short stacking energy: -176.927 Base-Backbone interact. energy: -0.041 local terms energy: -171.966900 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -596.247058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.247058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.377006 (E_RNA) where: Base-Base interactions energy: -433.634 where: short stacking energy: -169.573 Base-Backbone interact. energy: -0.001 local terms energy: -162.741894 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -48.893 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: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -595.337787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.337787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.667572 (E_RNA) where: Base-Base interactions energy: -429.309 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.001 local terms energy: -166.357366 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -587.498274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.498274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.737906 (E_RNA) where: Base-Base interactions energy: -432.342 where: short stacking energy: -173.400 Base-Backbone interact. energy: -0.006 local terms energy: -155.389683 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -549.213347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.213347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.837077 (E_RNA) where: Base-Base interactions energy: -406.830 where: short stacking energy: -158.740 Base-Backbone interact. energy: -0.003 local terms energy: -151.004103 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 8.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -534.836479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.836479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.859664 (E_RNA) where: Base-Base interactions energy: -389.879 where: short stacking energy: -152.374 Base-Backbone interact. energy: 0.993 local terms energy: -147.330005 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -525.757334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.757334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.142678 (E_RNA) where: Base-Base interactions energy: -393.230 where: short stacking energy: -154.856 Base-Backbone interact. energy: -0.127 local terms energy: -132.785968 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -511.209432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.209432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.739697 (E_RNA) where: Base-Base interactions energy: -379.020 where: short stacking energy: -145.374 Base-Backbone interact. energy: -0.158 local terms energy: -136.562428 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -476.087420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.087420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.968322 (E_RNA) where: Base-Base interactions energy: -355.551 where: short stacking energy: -137.639 Base-Backbone interact. energy: 5.074 local terms energy: -128.490571 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 2.881 (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: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -491.725706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.725706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.743151 (E_RNA) where: Base-Base interactions energy: -364.815 where: short stacking energy: -129.591 Base-Backbone interact. energy: -0.605 local terms energy: -127.322824 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -614.887882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.887882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.002168 (E_RNA) where: Base-Base interactions energy: -449.303 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.010 local terms energy: -165.689066 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -601.462657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.462657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.800285 (E_RNA) where: Base-Base interactions energy: -439.288 where: short stacking energy: -169.911 Base-Backbone interact. energy: -0.041 local terms energy: -162.470391 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -589.486529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.486529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.284223 (E_RNA) where: Base-Base interactions energy: -429.338 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.016 local terms energy: -160.930086 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -589.778418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.778418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.921614 (E_RNA) where: Base-Base interactions energy: -426.749 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.003 local terms energy: -163.169549 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -49.474 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: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -550.026935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.026935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.416267 (E_RNA) where: Base-Base interactions energy: -411.560 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.023 local terms energy: -145.834111 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 7.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -525.612815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.612815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.393424 (E_RNA) where: Base-Base interactions energy: -384.680 where: short stacking energy: -139.437 Base-Backbone interact. energy: 0.606 local terms energy: -142.895307 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 0.781 (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: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -501.993139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.993139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.352338 (E_RNA) where: Base-Base interactions energy: -370.546 where: short stacking energy: -146.759 Base-Backbone interact. energy: 3.211 local terms energy: -136.017553 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -504.084107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.084107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.923303 (E_RNA) where: Base-Base interactions energy: -378.883 where: short stacking energy: -146.019 Base-Backbone interact. energy: 0.336 local terms energy: -127.376433 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -37.483 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: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -466.494132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.494132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.822715 (E_RNA) where: Base-Base interactions energy: -336.635 where: short stacking energy: -128.744 Base-Backbone interact. energy: 0.878 local terms energy: -136.065537 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -490.348797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.348797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.045776 (E_RNA) where: Base-Base interactions energy: -365.776 where: short stacking energy: -141.967 Base-Backbone interact. energy: 1.503 local terms energy: -132.772740 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -603.772298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.772298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.941772 (E_RNA) where: Base-Base interactions energy: -444.899 where: short stacking energy: -171.551 Base-Backbone interact. energy: -0.005 local terms energy: -159.037778 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -49.709 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: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -608.341149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.341149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.655220 (E_RNA) where: Base-Base interactions energy: -449.008 where: short stacking energy: -173.640 Base-Backbone interact. energy: -0.016 local terms energy: -159.631208 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -595.348081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.348081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.472638 (E_RNA) where: Base-Base interactions energy: -447.073 where: short stacking energy: -178.464 Base-Backbone interact. energy: -0.007 local terms energy: -148.392944 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -578.385750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.385750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.536616 (E_RNA) where: Base-Base interactions energy: -440.327 where: short stacking energy: -170.991 Base-Backbone interact. energy: -0.004 local terms energy: -138.205921 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -49.178 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: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -533.227050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.227050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.947474 (E_RNA) where: Base-Base interactions energy: -407.562 where: short stacking energy: -151.365 Base-Backbone interact. energy: 2.986 local terms energy: -130.741002 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -532.988445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.988445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.758870 (E_RNA) where: Base-Base interactions energy: -387.373 where: short stacking energy: -151.043 Base-Backbone interact. energy: -0.005 local terms energy: -150.381163 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 4.770 (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: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -527.447503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.447503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.227951 (E_RNA) where: Base-Base interactions energy: -395.253 where: short stacking energy: -151.433 Base-Backbone interact. energy: -1.017 local terms energy: -132.958398 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -518.223393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.223393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.245652 (E_RNA) where: Base-Base interactions energy: -385.266 where: short stacking energy: -144.049 Base-Backbone interact. energy: -0.524 local terms energy: -133.455951 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -494.797369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.797369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.177311 (E_RNA) where: Base-Base interactions energy: -364.205 where: short stacking energy: -129.122 Base-Backbone interact. energy: 0.057 local terms energy: -136.044520 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -463.377440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.377440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.456699 (E_RNA) where: Base-Base interactions energy: -341.760 where: short stacking energy: -133.233 Base-Backbone interact. energy: -0.106 local terms energy: -124.591351 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -604.715210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.715210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.807536 (E_RNA) where: Base-Base interactions energy: -443.107 where: short stacking energy: -177.010 Base-Backbone interact. energy: -0.041 local terms energy: -161.659404 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -48.464 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: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -602.428840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.428840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.545310 (E_RNA) where: Base-Base interactions energy: -447.266 where: short stacking energy: -171.697 Base-Backbone interact. energy: -0.002 local terms energy: -155.277552 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -601.165434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.165434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.695080 (E_RNA) where: Base-Base interactions energy: -449.858 where: short stacking energy: -175.263 Base-Backbone interact. energy: -0.001 local terms energy: -151.836247 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -585.803240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.803240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.130448 (E_RNA) where: Base-Base interactions energy: -426.050 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.002 local terms energy: -160.078965 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -50.773 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: 97 Temperature: 1.100000 Total energy: -541.338260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.338260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.576790 (E_RNA) where: Base-Base interactions energy: -398.990 where: short stacking energy: -153.246 Base-Backbone interact. energy: 4.059 local terms energy: -147.044154 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -528.607956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.607956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.835857 (E_RNA) where: Base-Base interactions energy: -387.197 where: short stacking energy: -146.804 Base-Backbone interact. energy: -0.011 local terms energy: -146.627864 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 5.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -529.296557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.296557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.698704 (E_RNA) where: Base-Base interactions energy: -395.325 where: short stacking energy: -147.002 Base-Backbone interact. energy: 1.628 local terms energy: -136.001323 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -518.111810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.111810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.649128 (E_RNA) where: Base-Base interactions energy: -386.772 where: short stacking energy: -145.752 Base-Backbone interact. energy: 3.188 local terms energy: -135.064580 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -35.579 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: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -505.079275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.079275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.914010 (E_RNA) where: Base-Base interactions energy: -368.196 where: short stacking energy: -144.095 Base-Backbone interact. energy: -2.763 local terms energy: -137.234918 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -470.491010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.491010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.849698 (E_RNA) where: Base-Base interactions energy: -350.006 where: short stacking energy: -127.575 Base-Backbone interact. energy: 1.420 local terms energy: -125.263278 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 3.359 (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: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -613.303690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.303690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.565978 (E_RNA) where: Base-Base interactions energy: -445.084 where: short stacking energy: -177.438 Base-Backbone interact. energy: -0.001 local terms energy: -168.600836 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -607.755291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.755291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.298595 (E_RNA) where: Base-Base interactions energy: -441.847 where: short stacking energy: -174.999 Base-Backbone interact. energy: -0.050 local terms energy: -166.401359 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -52.481 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: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -591.957761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.957761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.351858 (E_RNA) where: Base-Base interactions energy: -440.267 where: short stacking energy: -170.134 Base-Backbone interact. energy: -0.414 local terms energy: -151.671317 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -602.339338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.339338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.377302 (E_RNA) where: Base-Base interactions energy: -441.098 where: short stacking energy: -173.391 Base-Backbone interact. energy: -0.001 local terms energy: -161.279073 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -52.478 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -537.237760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.237760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.399045 (E_RNA) where: Base-Base interactions energy: -395.853 where: short stacking energy: -154.850 Base-Backbone interact. energy: -0.240 local terms energy: -149.305321 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 8.161 (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: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -536.484363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.484363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.133057 (E_RNA) where: Base-Base interactions energy: -409.097 where: short stacking energy: -149.624 Base-Backbone interact. energy: -0.360 local terms energy: -127.675573 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -527.086464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.086464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.663062 (E_RNA) where: Base-Base interactions energy: -390.955 where: short stacking energy: -147.325 Base-Backbone interact. energy: 0.415 local terms energy: -137.122944 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -529.380051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.380051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.636964 (E_RNA) where: Base-Base interactions energy: -397.034 where: short stacking energy: -154.020 Base-Backbone interact. energy: -0.013 local terms energy: -132.589469 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -41.346 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: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -497.250289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.250289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.629662 (E_RNA) where: Base-Base interactions energy: -363.236 where: short stacking energy: -133.650 Base-Backbone interact. energy: -0.310 local terms energy: -138.083699 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -463.560699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.560699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.113956 (E_RNA) where: Base-Base interactions energy: -340.337 where: short stacking energy: -127.339 Base-Backbone interact. energy: -0.012 local terms energy: -127.764914 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -608.145613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.145613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.295397 (E_RNA) where: Base-Base interactions energy: -445.143 where: short stacking energy: -170.618 Base-Backbone interact. energy: -0.290 local terms energy: -162.862437 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -598.200036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.200036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.655500 (E_RNA) where: Base-Base interactions energy: -431.704 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.002 local terms energy: -166.948591 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -596.122709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.122709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.512931 (E_RNA) where: Base-Base interactions energy: -433.118 where: short stacking energy: -177.863 Base-Backbone interact. energy: 0.029 local terms energy: -163.424427 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -592.331114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.331114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.576725 (E_RNA) where: Base-Base interactions energy: -440.660 where: short stacking energy: -168.583 Base-Backbone interact. energy: -0.001 local terms energy: -151.915630 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -49.900 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: 99 Temperature: 1.100000 Total energy: -552.093223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.093223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.725501 (E_RNA) where: Base-Base interactions energy: -408.242 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.000 local terms energy: -152.482829 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 8.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -532.109689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.109689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.577637 (E_RNA) where: Base-Base interactions energy: -395.478 where: short stacking energy: -145.746 Base-Backbone interact. energy: 2.495 local terms energy: -139.594791 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -38.556 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: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -525.248459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.248459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.567000 (E_RNA) where: Base-Base interactions energy: -385.424 where: short stacking energy: -147.262 Base-Backbone interact. energy: 2.023 local terms energy: -144.255384 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -514.651202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.651202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.318021 (E_RNA) where: Base-Base interactions energy: -381.917 where: short stacking energy: -140.256 Base-Backbone interact. energy: -0.260 local terms energy: -136.140915 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -515.874167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.874167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.777273 (E_RNA) where: Base-Base interactions energy: -383.144 where: short stacking energy: -146.585 Base-Backbone interact. energy: 1.249 local terms energy: -134.882846 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -38.434 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: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -458.686356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.686356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.883447 (E_RNA) where: Base-Base interactions energy: -345.909 where: short stacking energy: -126.253 Base-Backbone interact. energy: -1.331 local terms energy: -118.643667 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -606.707289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.707289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.910270 (E_RNA) where: Base-Base interactions energy: -447.057 where: short stacking energy: -175.256 Base-Backbone interact. energy: -0.164 local terms energy: -159.843675 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -604.170529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.170529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.293561 (E_RNA) where: Base-Base interactions energy: -444.233 where: short stacking energy: -176.312 Base-Backbone interact. energy: -0.001 local terms energy: -160.059266 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -48.536 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: 100 Temperature: 1.000000 Total energy: -602.879383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.879383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.367998 (E_RNA) where: Base-Base interactions energy: -442.710 where: short stacking energy: -174.676 Base-Backbone interact. energy: -0.000 local terms energy: -160.657848 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -595.358298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.358298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.548247 (E_RNA) where: Base-Base interactions energy: -431.216 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.001 local terms energy: -164.331003 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -549.749185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.749185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.474813 (E_RNA) where: Base-Base interactions energy: -403.382 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.002 local terms energy: -155.090634 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 8.726 (S_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: 100 Temperature: 1.150000 Total energy: -521.872865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.872865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.451917 (E_RNA) where: Base-Base interactions energy: -374.185 where: short stacking energy: -138.547 Base-Backbone interact. energy: -0.776 local terms energy: -149.002131 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -524.032371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.032371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.799260 (E_RNA) where: Base-Base interactions energy: -395.295 where: short stacking energy: -140.287 Base-Backbone interact. energy: 9.749 local terms energy: -139.335867 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -531.985478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.985478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.556273 (E_RNA) where: Base-Base interactions energy: -393.186 where: short stacking energy: -148.542 Base-Backbone interact. energy: -0.221 local terms energy: -139.149271 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -467.492297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.492297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.596726 (E_RNA) where: Base-Base interactions energy: -345.971 where: short stacking energy: -132.141 Base-Backbone interact. energy: 0.656 local terms energy: -127.281571 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 5.104 (S_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: 100 Temperature: 1.350000 Total energy: -506.567562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.567562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.626870 (E_RNA) where: Base-Base interactions energy: -380.961 where: short stacking energy: -146.992 Base-Backbone interact. energy: -0.003 local terms energy: -126.662190 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -615.784883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.784883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.071032 (E_RNA) where: Base-Base interactions energy: -452.681 where: short stacking energy: -175.408 Base-Backbone interact. energy: -0.000 local terms energy: -163.389151 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -50.616 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: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -596.746067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.746067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.003988 (E_RNA) where: Base-Base interactions energy: -439.005 where: short stacking energy: -171.017 Base-Backbone interact. energy: -0.003 local terms energy: -157.995997 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -50.562 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: 101 Temperature: 1.000000 Total energy: -598.300863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.300863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.787912 (E_RNA) where: Base-Base interactions energy: -436.077 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.001 local terms energy: -162.709737 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -592.235037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.235037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.747286 (E_RNA) where: Base-Base interactions energy: -442.943 where: short stacking energy: -170.999 Base-Backbone interact. energy: -0.001 local terms energy: -149.803342 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -50.078 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: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -544.677658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.677658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.724102 (E_RNA) where: Base-Base interactions energy: -404.403 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.125 local terms energy: -148.195723 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: 8.046 (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: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -535.416653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.416653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.445301 (E_RNA) where: Base-Base interactions energy: -401.163 where: short stacking energy: -151.106 Base-Backbone interact. energy: -1.118 local terms energy: -134.811134 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -515.309455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.309455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.015855 (E_RNA) where: Base-Base interactions energy: -382.285 where: short stacking energy: -151.309 Base-Backbone interact. energy: 3.016 local terms energy: -137.746887 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -536.558551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.558551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.131505 (E_RNA) where: Base-Base interactions energy: -398.011 where: short stacking energy: -147.565 Base-Backbone interact. energy: -0.223 local terms energy: -141.682658 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.785 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -468.457329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.457329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.711752 (E_RNA) where: Base-Base interactions energy: -355.538 where: short stacking energy: -137.894 Base-Backbone interact. energy: 0.220 local terms energy: -118.393779 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -505.098377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.098377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.968836 (E_RNA) where: Base-Base interactions energy: -377.465 where: short stacking energy: -143.987 Base-Backbone interact. energy: 2.192 local terms energy: -130.695289 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -607.678083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.678083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.312118 (E_RNA) where: Base-Base interactions energy: -443.998 where: short stacking energy: -173.164 Base-Backbone interact. energy: -0.579 local terms energy: -163.735361 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -50.705 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: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -606.979611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.979611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.535777 (E_RNA) where: Base-Base interactions energy: -444.930 where: short stacking energy: -178.413 Base-Backbone interact. energy: -0.126 local terms energy: -162.479291 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -596.214577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.214577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.334299 (E_RNA) where: Base-Base interactions energy: -438.462 where: short stacking energy: -163.981 Base-Backbone interact. energy: -0.002 local terms energy: -157.916267 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -594.798919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.798919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.916357 (E_RNA) where: Base-Base interactions energy: -436.594 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.000 local terms energy: -158.321949 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -545.778189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.778189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.123928 (E_RNA) where: Base-Base interactions energy: -410.983 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.414 local terms energy: -146.726921 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 12.346 (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: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -534.908222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.908222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.319214 (E_RNA) where: Base-Base interactions energy: -391.586 where: short stacking energy: -143.117 Base-Backbone interact. energy: -0.574 local terms energy: -143.840380 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -532.843276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.843276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.129878 (E_RNA) where: Base-Base interactions energy: -396.689 where: short stacking energy: -151.491 Base-Backbone interact. energy: -0.156 local terms energy: -136.759909 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -492.040197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.040197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.860617 (E_RNA) where: Base-Base interactions energy: -377.846 where: short stacking energy: -143.386 Base-Backbone interact. energy: 3.374 local terms energy: -120.388407 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -525.999557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.999557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.347650 (E_RNA) where: Base-Base interactions energy: -400.834 where: short stacking energy: -153.916 Base-Backbone interact. energy: -0.205 local terms energy: -125.309228 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -41.088 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: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -461.845976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.845976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.512456 (E_RNA) where: Base-Base interactions energy: -360.044 where: short stacking energy: -134.737 Base-Backbone interact. energy: 0.418 local terms energy: -103.886184 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -10.946 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 1.666 (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: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -601.109573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.109573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.234982 (E_RNA) where: Base-Base interactions energy: -439.075 where: short stacking energy: -172.757 Base-Backbone interact. energy: -0.582 local terms energy: -161.577214 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -50.919 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: 103 Temperature: 0.950000 Total energy: -600.545695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.545695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.632387 (E_RNA) where: Base-Base interactions energy: -434.323 where: short stacking energy: -172.055 Base-Backbone interact. energy: -0.009 local terms energy: -166.300684 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -597.158845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.158845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.292670 (E_RNA) where: Base-Base interactions energy: -431.658 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.001 local terms energy: -165.633989 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -540.510890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.510890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.494762 (E_RNA) where: Base-Base interactions energy: -398.796 where: short stacking energy: -157.544 Base-Backbone interact. energy: -0.014 local terms energy: -150.067301 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 7.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -579.020002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.020002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.223078 (E_RNA) where: Base-Base interactions energy: -427.151 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.041 local terms energy: -152.030774 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -547.551745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.551745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.897431 (E_RNA) where: Base-Base interactions energy: -413.901 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.091 local terms energy: -133.905321 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -512.055468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.055468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.247938 (E_RNA) where: Base-Base interactions energy: -399.093 where: short stacking energy: -146.965 Base-Backbone interact. energy: 2.191 local terms energy: -116.456445 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -520.632749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.632749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.170548 (E_RNA) where: Base-Base interactions energy: -389.703 where: short stacking energy: -147.632 Base-Backbone interact. energy: 0.048 local terms energy: -131.515238 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -486.488499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.488499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.780193 (E_RNA) where: Base-Base interactions energy: -368.959 where: short stacking energy: -137.087 Base-Backbone interact. energy: 6.604 local terms energy: -125.424593 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -33.631 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -463.641543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.641543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.047099 (E_RNA) where: Base-Base interactions energy: -341.360 where: short stacking energy: -125.411 Base-Backbone interact. energy: 1.316 local terms energy: -127.003017 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 3.406 (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: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -608.943135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.943135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.049040 (E_RNA) where: Base-Base interactions energy: -443.069 where: short stacking energy: -168.917 Base-Backbone interact. energy: -0.001 local terms energy: -165.978747 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -50.925 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: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -597.635229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.635229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.791052 (E_RNA) where: Base-Base interactions energy: -442.837 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.001 local terms energy: -154.952928 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -600.854884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.854884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.066705 (E_RNA) where: Base-Base interactions energy: -438.418 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.002 local terms energy: -162.646338 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -50.394 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: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -554.312874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.312874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.949486 (E_RNA) where: Base-Base interactions energy: -411.554 where: short stacking energy: -163.513 Base-Backbone interact. energy: -0.001 local terms energy: -150.395188 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 7.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -548.129347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.129347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.507639 (E_RNA) where: Base-Base interactions energy: -410.763 where: short stacking energy: -154.331 Base-Backbone interact. energy: -0.183 local terms energy: -137.560887 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -596.868979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.868979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.059092 (E_RNA) where: Base-Base interactions energy: -434.151 where: short stacking energy: -173.009 Base-Backbone interact. energy: -0.000 local terms energy: -162.908389 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -50.375 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: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -561.855639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.855639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.225076 (E_RNA) where: Base-Base interactions energy: -426.422 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.023 local terms energy: -135.780169 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -520.139203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.139203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.526746 (E_RNA) where: Base-Base interactions energy: -385.396 where: short stacking energy: -143.985 Base-Backbone interact. energy: -0.126 local terms energy: -136.810046 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -481.031033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.031033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.124332 (E_RNA) where: Base-Base interactions energy: -359.310 where: short stacking energy: -136.005 Base-Backbone interact. energy: -1.111 local terms energy: -125.703934 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -456.021618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.021618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.320401 (E_RNA) where: Base-Base interactions energy: -342.374 where: short stacking energy: -126.716 Base-Backbone interact. energy: 0.738 local terms energy: -118.684456 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -606.997950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.997950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.245780 (E_RNA) where: Base-Base interactions energy: -445.146 where: short stacking energy: -175.501 Base-Backbone interact. energy: -0.041 local terms energy: -162.058782 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -50.108 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: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -611.329681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.329681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.477399 (E_RNA) where: Base-Base interactions energy: -443.226 where: short stacking energy: -173.471 Base-Backbone interact. energy: -0.582 local terms energy: -167.669892 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -50.440 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: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -595.745541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.745541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.393339 (E_RNA) where: Base-Base interactions energy: -439.156 where: short stacking energy: -174.145 Base-Backbone interact. energy: -0.002 local terms energy: -157.235241 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -49.478 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: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -558.490382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.490382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.671716 (E_RNA) where: Base-Base interactions energy: -416.905 where: short stacking energy: -156.816 Base-Backbone interact. energy: -0.027 local terms energy: -142.728158 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -556.442645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.442645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.737930 (E_RNA) where: Base-Base interactions energy: -404.984 where: short stacking energy: -155.378 Base-Backbone interact. energy: -0.002 local terms energy: -158.819427 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 7.295 (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: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -572.378477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.378477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.651375 (E_RNA) where: Base-Base interactions energy: -421.697 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.001 local terms energy: -151.001112 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.273 (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: 105 Temperature: 1.200000 Total energy: -571.067416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.067416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.440514 (E_RNA) where: Base-Base interactions energy: -430.868 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.001 local terms energy: -140.571628 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -511.686862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.686862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.832254 (E_RNA) where: Base-Base interactions energy: -384.683 where: short stacking energy: -148.657 Base-Backbone interact. energy: 0.314 local terms energy: -128.462892 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -39.964 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: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -486.537040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.537040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.129965 (E_RNA) where: Base-Base interactions energy: -368.377 where: short stacking energy: -136.475 Base-Backbone interact. energy: -0.145 local terms energy: -119.608383 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 1.593 (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: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -457.402424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.402424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.948299 (E_RNA) where: Base-Base interactions energy: -339.146 where: short stacking energy: -130.656 Base-Backbone interact. energy: -0.248 local terms energy: -121.555006 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 3.546 (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: 106 Temperature: 0.900000 Total energy: -603.303871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.303871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.446183 (E_RNA) where: Base-Base interactions energy: -453.706 where: short stacking energy: -177.622 Base-Backbone interact. energy: -0.123 local terms energy: -149.616962 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -50.342 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: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -601.532260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.532260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.916485 (E_RNA) where: Base-Base interactions energy: -443.474 where: short stacking energy: -174.987 Base-Backbone interact. energy: -0.290 local terms energy: -158.152150 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -594.622677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.622677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.782546 (E_RNA) where: Base-Base interactions energy: -440.242 where: short stacking energy: -171.905 Base-Backbone interact. energy: -0.158 local terms energy: -154.381999 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -559.471653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.471653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.530392 (E_RNA) where: Base-Base interactions energy: -413.414 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.009 local terms energy: -146.107925 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -43.254 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: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -588.620397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.980032 (E_RNA) where: Base-Base interactions energy: -432.915 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.000 local terms energy: -156.064528 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -49.399 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: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -541.832531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.832531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.106107 (E_RNA) where: Base-Base interactions energy: -409.107 where: short stacking energy: -162.464 Base-Backbone interact. energy: 0.020 local terms energy: -143.019241 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 10.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -566.257923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.257923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.559940 (E_RNA) where: Base-Base interactions energy: -424.441 where: short stacking energy: -167.328 Base-Backbone interact. energy: -0.003 local terms energy: -142.116420 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -48.646 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: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -520.748685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.748685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.985346 (E_RNA) where: Base-Base interactions energy: -387.708 where: short stacking energy: -141.527 Base-Backbone interact. energy: 1.736 local terms energy: -135.013729 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -40.891 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: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -477.692686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.692686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.709491 (E_RNA) where: Base-Base interactions energy: -347.135 where: short stacking energy: -126.305 Base-Backbone interact. energy: -0.089 local terms energy: -134.486197 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 4.017 (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: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -481.642986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.642986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.595678 (E_RNA) where: Base-Base interactions energy: -361.266 where: short stacking energy: -139.691 Base-Backbone interact. energy: 1.054 local terms energy: -124.383599 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -612.019466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.019466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.244081 (E_RNA) where: Base-Base interactions energy: -452.867 where: short stacking energy: -177.165 Base-Backbone interact. energy: -0.414 local terms energy: -158.962532 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -602.633939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.633939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.741881 (E_RNA) where: Base-Base interactions energy: -437.897 where: short stacking energy: -174.286 Base-Backbone interact. energy: -0.212 local terms energy: -164.633588 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -601.958319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.958319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.020727 (E_RNA) where: Base-Base interactions energy: -434.439 where: short stacking energy: -174.525 Base-Backbone interact. energy: -0.001 local terms energy: -167.581365 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -51.158 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: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -595.806220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.806220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.103417 (E_RNA) where: Base-Base interactions energy: -433.958 where: short stacking energy: -171.624 Base-Backbone interact. energy: -0.000 local terms energy: -162.440879 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -559.150241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.150241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.566887 (E_RNA) where: Base-Base interactions energy: -412.872 where: short stacking energy: -158.532 Base-Backbone interact. energy: 1.322 local terms energy: -148.017363 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -591.070636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.070636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.481306 (E_RNA) where: Base-Base interactions energy: -431.862 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.416 local terms energy: -159.203346 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -529.171811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.171811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.692117 (E_RNA) where: Base-Base interactions energy: -399.803 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.048 local terms energy: -135.915449 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -520.478341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.478341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.986670 (E_RNA) where: Base-Base interactions energy: -389.392 where: short stacking energy: -152.803 Base-Backbone interact. energy: 1.739 local terms energy: -134.334582 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -38.474 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: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -490.724933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.724933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.078809 (E_RNA) where: Base-Base interactions energy: -375.058 where: short stacking energy: -144.469 Base-Backbone interact. energy: 1.307 local terms energy: -120.327556 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -467.920090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.920090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.979807 (E_RNA) where: Base-Base interactions energy: -352.936 where: short stacking energy: -124.817 Base-Backbone interact. energy: -0.251 local terms energy: -116.792466 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -607.303731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.303731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.417522 (E_RNA) where: Base-Base interactions energy: -442.799 where: short stacking energy: -172.222 Base-Backbone interact. energy: -0.280 local terms energy: -164.338980 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -604.693428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.693428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.929691 (E_RNA) where: Base-Base interactions energy: -438.409 where: short stacking energy: -171.370 Base-Backbone interact. energy: -0.001 local terms energy: -166.520231 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -590.843087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.843087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.141067 (E_RNA) where: Base-Base interactions energy: -434.475 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.000 local terms energy: -156.665715 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -47.652 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: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -590.546549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.546549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.636417 (E_RNA) where: Base-Base interactions energy: -433.286 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.240 local terms energy: -157.110799 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -51.561 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: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -591.271692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.271692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.467785 (E_RNA) where: Base-Base interactions energy: -438.966 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.003 local terms energy: -152.499007 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -553.260368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.260368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.564399 (E_RNA) where: Base-Base interactions energy: -403.029 where: short stacking energy: -155.856 Base-Backbone interact. energy: -0.411 local terms energy: -150.124673 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -532.816812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.816812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.182878 (E_RNA) where: Base-Base interactions energy: -382.932 where: short stacking energy: -149.165 Base-Backbone interact. energy: 1.314 local terms energy: -152.983076 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -538.577006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.577006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.899628 (E_RNA) where: Base-Base interactions energy: -386.322 where: short stacking energy: -151.544 Base-Backbone interact. energy: -0.002 local terms energy: -161.089995 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -486.326475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.326475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.908563 (E_RNA) where: Base-Base interactions energy: -371.283 where: short stacking energy: -139.360 Base-Backbone interact. energy: -0.450 local terms energy: -117.175727 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -473.696865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.696865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.245970 (E_RNA) where: Base-Base interactions energy: -344.430 where: short stacking energy: -132.573 Base-Backbone interact. energy: -0.038 local terms energy: -130.778524 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -610.402766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.402766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.611012 (E_RNA) where: Base-Base interactions energy: -449.031 where: short stacking energy: -173.784 Base-Backbone interact. energy: -0.000 local terms energy: -161.579335 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -609.585624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.585624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.591117 (E_RNA) where: Base-Base interactions energy: -452.144 where: short stacking energy: -176.232 Base-Backbone interact. energy: -0.044 local terms energy: -157.403478 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -52.155 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: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -597.822566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.822566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.022481 (E_RNA) where: Base-Base interactions energy: -429.960 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.000 local terms energy: -168.154957 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -584.578317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.578317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.717063 (E_RNA) where: Base-Base interactions energy: -428.192 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.001 local terms energy: -156.523614 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -581.349413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.349413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.524034 (E_RNA) where: Base-Base interactions energy: -420.107 where: short stacking energy: -162.168 Base-Backbone interact. energy: 0.232 local terms energy: -161.649108 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -554.326170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.326170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.682441 (E_RNA) where: Base-Base interactions energy: -409.343 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.136 local terms energy: -145.203056 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -523.217731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.217731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.310467 (E_RNA) where: Base-Base interactions energy: -388.064 where: short stacking energy: -145.637 Base-Backbone interact. energy: 2.502 local terms energy: -138.748904 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -521.065686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.065686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.761323 (E_RNA) where: Base-Base interactions energy: -384.828 where: short stacking energy: -149.630 Base-Backbone interact. energy: -0.018 local terms energy: -142.427797 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -454.706918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.706918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.244932 (E_RNA) where: Base-Base interactions energy: -336.362 where: short stacking energy: -129.837 Base-Backbone interact. energy: -0.634 local terms energy: -125.248544 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -32.047 Dist. restrs. and SS energy: 7.538 (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: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -476.602036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.602036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.380072 (E_RNA) where: Base-Base interactions energy: -356.870 where: short stacking energy: -133.480 Base-Backbone interact. energy: -0.552 local terms energy: -119.958786 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -623.627342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.627342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.638938 (E_RNA) where: Base-Base interactions energy: -454.084 where: short stacking energy: -173.607 Base-Backbone interact. energy: -0.007 local terms energy: -169.548116 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -53.016 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: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -608.586708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.586708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.728614 (E_RNA) where: Base-Base interactions energy: -449.247 where: short stacking energy: -178.109 Base-Backbone interact. energy: -0.001 local terms energy: -159.481189 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -52.059 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: 110 Temperature: 1.000000 Total energy: -598.440757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.440757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.001261 (E_RNA) where: Base-Base interactions energy: -434.051 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.000 local terms energy: -164.949931 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -582.991950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.991950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.133706 (E_RNA) where: Base-Base interactions energy: -420.233 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.002 local terms energy: -162.898572 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -46.866 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: 110 Temperature: 1.100000 Total energy: -585.078041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.078041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.499684 (E_RNA) where: Base-Base interactions energy: -430.051 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.002 local terms energy: -157.443683 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -555.274507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.274507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.405350 (E_RNA) where: Base-Base interactions energy: -424.258 where: short stacking energy: -160.161 Base-Backbone interact. energy: -0.042 local terms energy: -131.106054 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -568.548251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.548251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.942405 (E_RNA) where: Base-Base interactions energy: -412.291 where: short stacking energy: -165.281 Base-Backbone interact. energy: -0.009 local terms energy: -156.950742 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -52.907 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -518.157340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.157340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.319421 (E_RNA) where: Base-Base interactions energy: -385.841 where: short stacking energy: -137.994 Base-Backbone interact. energy: 5.927 local terms energy: -138.419238 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -496.578795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.578795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.143334 (E_RNA) where: Base-Base interactions energy: -374.314 where: short stacking energy: -139.495 Base-Backbone interact. energy: 0.526 local terms energy: -125.355212 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -451.540760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.540760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.499646 (E_RNA) where: Base-Base interactions energy: -354.210 where: short stacking energy: -134.620 Base-Backbone interact. energy: 2.556 local terms energy: -103.953084 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 3.959 (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: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -608.913344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.913344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.931249 (E_RNA) where: Base-Base interactions energy: -439.084 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.001 local terms energy: -169.846303 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -49.773 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: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -598.248121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.248121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.363380 (E_RNA) where: Base-Base interactions energy: -437.028 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.007 local terms energy: -161.328584 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -600.928585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.928585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.277359 (E_RNA) where: Base-Base interactions energy: -443.045 where: short stacking energy: -170.092 Base-Backbone interact. energy: 0.096 local terms energy: -158.328827 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -583.686301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.686301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.987119 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.251 local terms energy: -157.147928 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -48.802 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: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -582.083804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.083804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.334082 (E_RNA) where: Base-Base interactions energy: -432.925 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.002 local terms energy: -149.407118 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -575.658352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.658352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.946757 (E_RNA) where: Base-Base interactions energy: -419.514 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.373 local terms energy: -157.551021 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -543.833543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.833543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.350517 (E_RNA) where: Base-Base interactions energy: -398.031 where: short stacking energy: -155.816 Base-Backbone interact. energy: -0.018 local terms energy: -147.002265 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -490.116746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.116746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.184724 (E_RNA) where: Base-Base interactions energy: -369.035 where: short stacking energy: -131.940 Base-Backbone interact. energy: -0.233 local terms energy: -122.916102 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 2.068 (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: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -502.468283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.468283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.013054 (E_RNA) where: Base-Base interactions energy: -381.803 where: short stacking energy: -142.197 Base-Backbone interact. energy: -1.536 local terms energy: -119.673684 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -39.370 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: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -479.776203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.776203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.302398 (E_RNA) where: Base-Base interactions energy: -360.712 where: short stacking energy: -134.328 Base-Backbone interact. energy: -0.358 local terms energy: -123.232565 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 4.526 (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: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -614.420042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.420042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.518956 (E_RNA) where: Base-Base interactions energy: -446.312 where: short stacking energy: -168.800 Base-Backbone interact. energy: -0.006 local terms energy: -168.432184 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -606.438642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.438642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.601503 (E_RNA) where: Base-Base interactions energy: -448.859 where: short stacking energy: -175.631 Base-Backbone interact. energy: -0.239 local terms energy: -157.614752 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -606.058209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.058209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.140340 (E_RNA) where: Base-Base interactions energy: -448.390 where: short stacking energy: -177.382 Base-Backbone interact. energy: -0.123 local terms energy: -157.627934 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -49.477 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: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -584.075597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.075597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.052083 (E_RNA) where: Base-Base interactions energy: -423.840 where: short stacking energy: -168.756 Base-Backbone interact. energy: -0.113 local terms energy: -161.098889 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -577.447912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.447912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.833377 (E_RNA) where: Base-Base interactions energy: -434.720 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.179 local terms energy: -142.933698 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -573.277320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.277320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.647126 (E_RNA) where: Base-Base interactions energy: -426.046 where: short stacking energy: -160.760 Base-Backbone interact. energy: 0.818 local terms energy: -150.165735 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.370 (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: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -535.310979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.310979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.596117 (E_RNA) where: Base-Base interactions energy: -402.979 where: short stacking energy: -149.446 Base-Backbone interact. energy: -0.003 local terms energy: -132.613677 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -42.197 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: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -504.046808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.046808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.957862 (E_RNA) where: Base-Base interactions energy: -369.739 where: short stacking energy: -133.117 Base-Backbone interact. energy: 4.334 local terms energy: -140.553466 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -506.169048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.169048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.922270 (E_RNA) where: Base-Base interactions energy: -386.178 where: short stacking energy: -147.335 Base-Backbone interact. energy: 1.168 local terms energy: -121.912133 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -481.157698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.157698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.799005 (E_RNA) where: Base-Base interactions energy: -366.563 where: short stacking energy: -138.663 Base-Backbone interact. energy: 0.576 local terms energy: -115.811389 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -604.865075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.865075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.922862 (E_RNA) where: Base-Base interactions energy: -446.657 where: short stacking energy: -171.771 Base-Backbone interact. energy: -0.001 local terms energy: -158.287350 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -598.916539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.916539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.026983 (E_RNA) where: Base-Base interactions energy: -428.286 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.633 local terms energy: -170.108452 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -599.014984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.014984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.175428 (E_RNA) where: Base-Base interactions energy: -438.355 where: short stacking energy: -173.053 Base-Backbone interact. energy: -0.007 local terms energy: -160.813105 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -591.315517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.315517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.605267 (E_RNA) where: Base-Base interactions energy: -438.232 where: short stacking energy: -170.525 Base-Backbone interact. energy: -0.003 local terms energy: -153.370427 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -50.448 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: 113 Temperature: 1.100000 Total energy: -586.664091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.664091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.840374 (E_RNA) where: Base-Base interactions energy: -436.485 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.283 local terms energy: -150.072809 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -584.178918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.178918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.492044 (E_RNA) where: Base-Base interactions energy: -424.625 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.002 local terms energy: -159.864995 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -50.021 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: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -545.963543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.963543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.324606 (E_RNA) where: Base-Base interactions energy: -399.617 where: short stacking energy: -152.929 Base-Backbone interact. energy: -0.782 local terms energy: -145.925713 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -40.260 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: 113 Temperature: 1.250000 Total energy: -488.217790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.217790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.560826 (E_RNA) where: Base-Base interactions energy: -377.533 where: short stacking energy: -144.611 Base-Backbone interact. energy: 1.214 local terms energy: -114.241329 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -508.765871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.765871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.322463 (E_RNA) where: Base-Base interactions energy: -384.462 where: short stacking energy: -140.709 Base-Backbone interact. energy: -1.069 local terms energy: -123.791269 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -472.271305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.271305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.280732 (E_RNA) where: Base-Base interactions energy: -349.876 where: short stacking energy: -137.071 Base-Backbone interact. energy: 0.189 local terms energy: -126.594031 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -604.341947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.341947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.582302 (E_RNA) where: Base-Base interactions energy: -439.414 where: short stacking energy: -171.721 Base-Backbone interact. energy: -0.001 local terms energy: -165.168117 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -50.066 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: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -598.193276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.193276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.332017 (E_RNA) where: Base-Base interactions energy: -445.862 where: short stacking energy: -172.662 Base-Backbone interact. energy: -0.159 local terms energy: -152.311235 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -596.848878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.848878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.267004 (E_RNA) where: Base-Base interactions energy: -444.812 where: short stacking energy: -173.680 Base-Backbone interact. energy: -0.797 local terms energy: -151.657882 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -583.736273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.736273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.900611 (E_RNA) where: Base-Base interactions energy: -429.928 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.042 local terms energy: -153.930629 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -47.698 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: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -592.442721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.442721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.113978 (E_RNA) where: Base-Base interactions energy: -433.619 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.003 local terms energy: -159.492035 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -52.153 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: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -573.656036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.656036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.896116 (E_RNA) where: Base-Base interactions energy: -429.425 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.001 local terms energy: -144.469537 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -48.182 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: 114 Temperature: 1.200000 Total energy: -545.138004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.138004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.155608 (E_RNA) where: Base-Base interactions energy: -396.433 where: short stacking energy: -153.285 Base-Backbone interact. energy: -0.301 local terms energy: -149.421942 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -493.688336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.688336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.556965 (E_RNA) where: Base-Base interactions energy: -360.574 where: short stacking energy: -132.511 Base-Backbone interact. energy: 1.905 local terms energy: -135.888429 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -475.941295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.941295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.682784 (E_RNA) where: Base-Base interactions energy: -344.749 where: short stacking energy: -130.549 Base-Backbone interact. energy: 0.069 local terms energy: -137.002983 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -493.067711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.067711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.812592 (E_RNA) where: Base-Base interactions energy: -372.299 where: short stacking energy: -134.195 Base-Backbone interact. energy: 2.368 local terms energy: -124.309100 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -598.382256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.382256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.430877 (E_RNA) where: Base-Base interactions energy: -438.574 where: short stacking energy: -171.110 Base-Backbone interact. energy: -0.005 local terms energy: -159.852195 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -47.836 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: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -599.990094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.990094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.070711 (E_RNA) where: Base-Base interactions energy: -439.156 where: short stacking energy: -169.872 Base-Backbone interact. energy: -0.215 local terms energy: -160.725696 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -604.921165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.921165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.153848 (E_RNA) where: Base-Base interactions energy: -441.898 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.002 local terms energy: -163.253955 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -49.466 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: 115 Temperature: 1.050000 Total energy: -599.212416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.212416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.332968 (E_RNA) where: Base-Base interactions energy: -438.372 where: short stacking energy: -172.911 Base-Backbone interact. energy: -0.001 local terms energy: -160.959608 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -49.527 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: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -584.501704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.501704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.815336 (E_RNA) where: Base-Base interactions energy: -435.711 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.001 local terms energy: -149.469162 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.314 (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: 115 Temperature: 1.150000 Total energy: -585.414945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.414945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.653426 (E_RNA) where: Base-Base interactions energy: -424.445 where: short stacking energy: -165.174 Base-Backbone interact. energy: -0.123 local terms energy: -161.085355 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -548.830310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.830310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.248140 (E_RNA) where: Base-Base interactions energy: -408.487 where: short stacking energy: -150.721 Base-Backbone interact. energy: 0.716 local terms energy: -141.526660 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -481.411339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.411339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.217431 (E_RNA) where: Base-Base interactions energy: -358.294 where: short stacking energy: -135.154 Base-Backbone interact. energy: 0.047 local terms energy: -125.970912 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -485.314223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.314223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.873880 (E_RNA) where: Base-Base interactions energy: -369.393 where: short stacking energy: -129.976 Base-Backbone interact. energy: -0.222 local terms energy: -116.258664 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -37.548 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: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -490.645418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.645418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.101459 (E_RNA) where: Base-Base interactions energy: -380.334 where: short stacking energy: -137.781 Base-Backbone interact. energy: -0.180 local terms energy: -111.530605 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -9.259 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -613.884041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.884041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.183220 (E_RNA) where: Base-Base interactions energy: -449.180 where: short stacking energy: -173.207 Base-Backbone interact. energy: 0.654 local terms energy: -166.861819 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -596.511605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.511605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.856683 (E_RNA) where: Base-Base interactions energy: -437.915 where: short stacking energy: -171.227 Base-Backbone interact. energy: -0.008 local terms energy: -158.933990 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -49.277 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: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -602.108957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.108957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.222639 (E_RNA) where: Base-Base interactions energy: -439.823 where: short stacking energy: -169.164 Base-Backbone interact. energy: -0.002 local terms energy: -162.397155 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -595.007149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.007149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.394745 (E_RNA) where: Base-Base interactions energy: -443.669 where: short stacking energy: -171.603 Base-Backbone interact. energy: -0.043 local terms energy: -151.683307 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -51.380 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: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -584.973421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.973421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.187601 (E_RNA) where: Base-Base interactions energy: -429.266 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.000 local terms energy: -155.920785 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -51.055 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: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -572.510386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.510386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.880827 (E_RNA) where: Base-Base interactions energy: -420.074 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.000 local terms energy: -152.806926 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -50.447 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: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -550.893001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.893001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.275705 (E_RNA) where: Base-Base interactions energy: -400.745 where: short stacking energy: -152.732 Base-Backbone interact. energy: 0.062 local terms energy: -150.592929 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -41.507 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: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -477.788389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.788389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.025570 (E_RNA) where: Base-Base interactions energy: -355.061 where: short stacking energy: -134.841 Base-Backbone interact. energy: 0.201 local terms energy: -124.166210 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -504.922633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.922633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.635635 (E_RNA) where: Base-Base interactions energy: -380.493 where: short stacking energy: -135.880 Base-Backbone interact. energy: -0.838 local terms energy: -129.304868 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -467.210096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.210096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.977374 (E_RNA) where: Base-Base interactions energy: -355.280 where: short stacking energy: -129.851 Base-Backbone interact. energy: 0.197 local terms energy: -114.894612 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 2.767 (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: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -613.654038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.654038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.889575 (E_RNA) where: Base-Base interactions energy: -445.766 where: short stacking energy: -172.838 Base-Backbone interact. energy: -0.002 local terms energy: -168.121484 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -53.253 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: 117 Temperature: 0.950000 Total energy: -606.494632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.494632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.794193 (E_RNA) where: Base-Base interactions energy: -445.556 where: short stacking energy: -172.861 Base-Backbone interact. energy: -0.004 local terms energy: -161.234530 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -601.731088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.731088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.929685 (E_RNA) where: Base-Base interactions energy: -435.655 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.001 local terms energy: -166.273421 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -601.891920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.891920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.071638 (E_RNA) where: Base-Base interactions energy: -442.463 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.122 local terms energy: -159.486845 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -584.855523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.855523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.556990 (E_RNA) where: Base-Base interactions energy: -427.667 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.003 local terms energy: -157.887416 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -553.157607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.157607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.663008 (E_RNA) where: Base-Base interactions energy: -408.854 where: short stacking energy: -155.647 Base-Backbone interact. energy: 0.306 local terms energy: -145.816235 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -570.091592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.091592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.345732 (E_RNA) where: Base-Base interactions energy: -412.338 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.001 local terms energy: -158.006805 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -49.114 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: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -517.506817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.506817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.890821 (E_RNA) where: Base-Base interactions energy: -384.614 where: short stacking energy: -144.328 Base-Backbone interact. energy: -0.977 local terms energy: -132.299580 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -40.934 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: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -496.217002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.217002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.250021 (E_RNA) where: Base-Base interactions energy: -370.633 where: short stacking energy: -143.437 Base-Backbone interact. energy: 1.990 local terms energy: -128.607490 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -454.904593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.904593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.650349 (E_RNA) where: Base-Base interactions energy: -339.972 where: short stacking energy: -118.622 Base-Backbone interact. energy: 0.578 local terms energy: -125.256075 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 9.746 (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: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -611.929537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.929537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.621935 (E_RNA) where: Base-Base interactions energy: -448.323 where: short stacking energy: -173.149 Base-Backbone interact. energy: -0.212 local terms energy: -164.087272 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -50.220 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: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -600.412655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.412655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.578935 (E_RNA) where: Base-Base interactions energy: -437.069 where: short stacking energy: -171.022 Base-Backbone interact. energy: -0.004 local terms energy: -163.506258 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -598.429398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.429398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.582160 (E_RNA) where: Base-Base interactions energy: -439.749 where: short stacking energy: -170.506 Base-Backbone interact. energy: -0.001 local terms energy: -158.831937 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -588.954480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.954480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.054713 (E_RNA) where: Base-Base interactions energy: -436.393 where: short stacking energy: -172.936 Base-Backbone interact. energy: -0.005 local terms energy: -153.248525 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -595.766858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.766858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.985094 (E_RNA) where: Base-Base interactions energy: -445.689 where: short stacking energy: -170.746 Base-Backbone interact. energy: -0.001 local terms energy: -150.295133 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -49.970 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: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -564.609312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.609312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.941240 (E_RNA) where: Base-Base interactions energy: -412.095 where: short stacking energy: -156.000 Base-Backbone interact. energy: -0.039 local terms energy: -152.807626 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -44.627 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: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -569.158026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.158026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.385973 (E_RNA) where: Base-Base interactions energy: -421.868 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.004 local terms energy: -147.514020 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -47.880 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: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -516.214067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.214067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.596510 (E_RNA) where: Base-Base interactions energy: -379.320 where: short stacking energy: -142.353 Base-Backbone interact. energy: 0.232 local terms energy: -140.611262 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.103 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -451.619301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.619301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.648514 (E_RNA) where: Base-Base interactions energy: -336.911 where: short stacking energy: -130.576 Base-Backbone interact. energy: 0.127 local terms energy: -119.864903 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 5.029 (S_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: -479.565306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.565306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.846689 (E_RNA) where: Base-Base interactions energy: -354.289 where: short stacking energy: -136.115 Base-Backbone interact. energy: 3.887 local terms energy: -132.055571 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -608.304931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.304931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.508560 (E_RNA) where: Base-Base interactions energy: -440.424 where: short stacking energy: -174.387 Base-Backbone interact. energy: -0.575 local terms energy: -167.509602 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -611.207992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.207992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.434186 (E_RNA) where: Base-Base interactions energy: -446.090 where: short stacking energy: -179.536 Base-Backbone interact. energy: -0.001 local terms energy: -165.343302 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -605.223924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.223924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.544179 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -169.481 Base-Backbone interact. energy: -0.052 local terms energy: -174.351072 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -597.477386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.477386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.702202 (E_RNA) where: Base-Base interactions energy: -442.766 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.004 local terms energy: -155.038160 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -585.698988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.698988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.783123 (E_RNA) where: Base-Base interactions energy: -433.100 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.008 local terms energy: -152.675154 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -51.689 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: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -574.217798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.217798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.683078 (E_RNA) where: Base-Base interactions energy: -427.813 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.123 local terms energy: -146.747571 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -49.163 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: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -544.345808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.345808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.577247 (E_RNA) where: Base-Base interactions energy: -393.979 where: short stacking energy: -156.413 Base-Backbone interact. energy: -0.161 local terms energy: -150.436951 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -43.639 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: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -522.229411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.229411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.723619 (E_RNA) where: Base-Base interactions energy: -389.945 where: short stacking energy: -145.765 Base-Backbone interact. energy: 0.792 local terms energy: -133.570532 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -40.923 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: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -454.485901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.485901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.974883 (E_RNA) where: Base-Base interactions energy: -348.650 where: short stacking energy: -134.918 Base-Backbone interact. energy: -0.172 local terms energy: -116.153247 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 10.489 (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: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -491.551925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.551925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.815356 (E_RNA) where: Base-Base interactions energy: -368.391 where: short stacking energy: -141.127 Base-Backbone interact. energy: -0.028 local terms energy: -124.469134 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -602.889857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.889857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.992745 (E_RNA) where: Base-Base interactions energy: -441.188 where: short stacking energy: -173.949 Base-Backbone interact. energy: -0.042 local terms energy: -161.761958 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -47.838 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: 120 Temperature: 0.950000 Total energy: -602.051668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.051668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.186120 (E_RNA) where: Base-Base interactions energy: -442.957 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.159 local terms energy: -159.070256 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -593.539812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.539812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.007697 (E_RNA) where: Base-Base interactions energy: -431.137 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.001 local terms energy: -162.869571 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -50.501 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: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -591.277640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.277640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.433252 (E_RNA) where: Base-Base interactions energy: -434.463 where: short stacking energy: -168.651 Base-Backbone interact. energy: -0.045 local terms energy: -156.925136 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -583.559664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.559664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.025015 (E_RNA) where: Base-Base interactions energy: -440.110 where: short stacking energy: -171.233 Base-Backbone interact. energy: -0.003 local terms energy: -144.502789 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -576.867415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.867415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.124225 (E_RNA) where: Base-Base interactions energy: -427.593 where: short stacking energy: -166.924 Base-Backbone interact. energy: -0.001 local terms energy: -149.529810 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -566.960831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.960831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.199760 (E_RNA) where: Base-Base interactions energy: -421.607 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.010 local terms energy: -145.582665 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -48.161 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: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -505.257047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.257047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.219133 (E_RNA) where: Base-Base interactions energy: -381.306 where: short stacking energy: -138.538 Base-Backbone interact. energy: -1.787 local terms energy: -129.126153 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 6.962 (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: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -480.176453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.176453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.950075 (E_RNA) where: Base-Base interactions energy: -347.942 where: short stacking energy: -133.800 Base-Backbone interact. energy: -0.735 local terms energy: -133.273111 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -443.652379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.652379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.804760 (E_RNA) where: Base-Base interactions energy: -337.253 where: short stacking energy: -126.524 Base-Backbone interact. energy: -0.173 local terms energy: -116.378410 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -33.961 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: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -602.361742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.361742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.715371 (E_RNA) where: Base-Base interactions energy: -444.310 where: short stacking energy: -175.112 Base-Backbone interact. energy: -0.002 local terms energy: -158.403533 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -48.996 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: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -604.051840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.051840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.115132 (E_RNA) where: Base-Base interactions energy: -442.246 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.003 local terms energy: -161.866036 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -50.757 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: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -599.290500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.290500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.604961 (E_RNA) where: Base-Base interactions energy: -440.096 where: short stacking energy: -170.786 Base-Backbone interact. energy: 1.115 local terms energy: -160.624110 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -50.756 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: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -601.960842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.960842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.028013 (E_RNA) where: Base-Base interactions energy: -435.575 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.006 local terms energy: -166.446437 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -52.077 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: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -584.294439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.294439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.423842 (E_RNA) where: Base-Base interactions energy: -437.990 where: short stacking energy: -171.305 Base-Backbone interact. energy: -0.159 local terms energy: -146.274713 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -581.983210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.983210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.444447 (E_RNA) where: Base-Base interactions energy: -426.712 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.003 local terms energy: -156.253845 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -576.934927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.934927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.317753 (E_RNA) where: Base-Base interactions energy: -424.342 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.001 local terms energy: -152.974555 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -46.857 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: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -496.802454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.802454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.153716 (E_RNA) where: Base-Base interactions energy: -368.333 where: short stacking energy: -137.075 Base-Backbone interact. energy: -0.433 local terms energy: -129.387787 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -488.338050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.338050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.921514 (E_RNA) where: Base-Base interactions energy: -370.289 where: short stacking energy: -142.272 Base-Backbone interact. energy: 2.804 local terms energy: -122.435936 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -420.475342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.475342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.511630 (E_RNA) where: Base-Base interactions energy: -314.261 where: short stacking energy: -115.527 Base-Backbone interact. energy: 0.884 local terms energy: -116.134656 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 9.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -616.681465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.681465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.938049 (E_RNA) where: Base-Base interactions energy: -444.611 where: short stacking energy: -176.690 Base-Backbone interact. energy: -0.001 local terms energy: -172.326411 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -593.632162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.632162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.023421 (E_RNA) where: Base-Base interactions energy: -434.755 where: short stacking energy: -169.617 Base-Backbone interact. energy: -0.001 local terms energy: -159.267090 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -600.187740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.187740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.330985 (E_RNA) where: Base-Base interactions energy: -445.391 where: short stacking energy: -171.664 Base-Backbone interact. energy: -0.282 local terms energy: -154.657538 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -50.163 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: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -596.355082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.355082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.591821 (E_RNA) where: Base-Base interactions energy: -434.661 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.001 local terms energy: -162.924784 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -587.390092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.390092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.865750 (E_RNA) where: Base-Base interactions energy: -426.471 where: short stacking energy: -167.877 Base-Backbone interact. energy: -0.001 local terms energy: -162.238024 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -574.949296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.949296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.472947 (E_RNA) where: Base-Base interactions energy: -420.688 where: short stacking energy: -164.518 Base-Backbone interact. energy: 0.750 local terms energy: -155.534713 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -582.355796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.355796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.798446 (E_RNA) where: Base-Base interactions energy: -422.704 where: short stacking energy: -164.223 Base-Backbone interact. energy: -0.001 local terms energy: -160.093669 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -521.113053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.113053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.272499 (E_RNA) where: Base-Base interactions energy: -392.848 where: short stacking energy: -151.599 Base-Backbone interact. energy: 0.467 local terms energy: -128.891925 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -495.066712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.066712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.454801 (E_RNA) where: Base-Base interactions energy: -365.973 where: short stacking energy: -149.336 Base-Backbone interact. energy: -0.517 local terms energy: -131.485778 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -425.020848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.020848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.477295 (E_RNA) where: Base-Base interactions energy: -320.955 where: short stacking energy: -113.535 Base-Backbone interact. energy: 0.456 local terms energy: -112.978792 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 8.456 (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: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -604.387907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.387907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.711266 (E_RNA) where: Base-Base interactions energy: -444.263 where: short stacking energy: -172.962 Base-Backbone interact. energy: -0.001 local terms energy: -160.447523 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -605.891818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.891818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.244881 (E_RNA) where: Base-Base interactions energy: -442.643 where: short stacking energy: -173.973 Base-Backbone interact. energy: -0.001 local terms energy: -163.601276 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -50.713 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: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -591.533764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.533764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.924041 (E_RNA) where: Base-Base interactions energy: -436.921 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.002 local terms energy: -155.001195 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -598.571166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.571166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.733877 (E_RNA) where: Base-Base interactions energy: -426.361 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.157 local terms energy: -172.216723 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -581.246258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.246258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.469406 (E_RNA) where: Base-Base interactions energy: -433.931 where: short stacking energy: -165.923 Base-Backbone interact. energy: -0.004 local terms energy: -147.534253 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -48.192 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: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -579.260047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.260047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.693260 (E_RNA) where: Base-Base interactions energy: -417.628 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.008 local terms energy: -162.576302 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.433 (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: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -598.023468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.023468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.256150 (E_RNA) where: Base-Base interactions energy: -440.022 where: short stacking energy: -173.374 Base-Backbone interact. energy: -0.413 local terms energy: -157.821098 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -515.452690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.452690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.977405 (E_RNA) where: Base-Base interactions energy: -381.448 where: short stacking energy: -145.524 Base-Backbone interact. energy: -0.629 local terms energy: -134.506926 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -529.790191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.790191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.986306 (E_RNA) where: Base-Base interactions energy: -392.675 where: short stacking energy: -146.853 Base-Backbone interact. energy: 3.186 local terms energy: -140.497038 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -37.542 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: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -418.981843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.981843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.069299 (E_RNA) where: Base-Base interactions energy: -307.528 where: short stacking energy: -116.315 Base-Backbone interact. energy: 1.693 local terms energy: -120.650386 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -609.233754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.233754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.478644 (E_RNA) where: Base-Base interactions energy: -441.532 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.008 local terms energy: -167.938921 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -50.585 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: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -602.048725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.048725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.109145 (E_RNA) where: Base-Base interactions energy: -446.060 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.001 local terms energy: -156.048092 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -598.361527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.361527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.630578 (E_RNA) where: Base-Base interactions energy: -442.660 where: short stacking energy: -175.318 Base-Backbone interact. energy: -0.000 local terms energy: -155.969707 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -48.549 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: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -586.563950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.563950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.758530 (E_RNA) where: Base-Base interactions energy: -430.641 where: short stacking energy: -167.051 Base-Backbone interact. energy: -0.001 local terms energy: -156.288308 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -573.646368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.646368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.068120 (E_RNA) where: Base-Base interactions energy: -427.385 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.239 local terms energy: -146.787258 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -577.721910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.721910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.099201 (E_RNA) where: Base-Base interactions energy: -425.460 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.009 local terms energy: -152.780575 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -529.349349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.349349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.725401 (E_RNA) where: Base-Base interactions energy: -403.102 where: short stacking energy: -152.366 Base-Backbone interact. energy: -1.244 local terms energy: -126.379413 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 1.376 (S_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: 124 Temperature: 1.250000 Total energy: -575.421581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.421581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.685401 (E_RNA) where: Base-Base interactions energy: -423.918 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.001 local terms energy: -151.766276 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -435.501612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.501612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.896645 (E_RNA) where: Base-Base interactions energy: -326.039 where: short stacking energy: -128.126 Base-Backbone interact. energy: 4.713 local terms energy: -118.570417 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -506.672514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.672514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.331865 (E_RNA) where: Base-Base interactions energy: -386.411 where: short stacking energy: -144.155 Base-Backbone interact. energy: -0.058 local terms energy: -121.863089 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 1.659 (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: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -617.164431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.164431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.485143 (E_RNA) where: Base-Base interactions energy: -449.972 where: short stacking energy: -175.489 Base-Backbone interact. energy: -0.124 local terms energy: -167.389327 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -50.443 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: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -602.364378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.364378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.628259 (E_RNA) where: Base-Base interactions energy: -445.557 where: short stacking energy: -175.652 Base-Backbone interact. energy: -0.003 local terms energy: -157.275227 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -594.064090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.064090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.337369 (E_RNA) where: Base-Base interactions energy: -439.277 where: short stacking energy: -172.831 Base-Backbone interact. energy: -0.002 local terms energy: -155.058111 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -594.501428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.501428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.756732 (E_RNA) where: Base-Base interactions energy: -444.611 where: short stacking energy: -172.174 Base-Backbone interact. energy: -0.001 local terms energy: -150.491283 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -587.831476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.831476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.261507 (E_RNA) where: Base-Base interactions energy: -427.565 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.000 local terms energy: -163.536869 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.841 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -533.936353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.936353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.520316 (E_RNA) where: Base-Base interactions energy: -396.934 where: short stacking energy: -152.374 Base-Backbone interact. energy: -2.462 local terms energy: -136.124605 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -42.633 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: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -560.358069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.358069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.805019 (E_RNA) where: Base-Base interactions energy: -421.159 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.003 local terms energy: -141.032084 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -562.528180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.528180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.693432 (E_RNA) where: Base-Base interactions energy: -419.507 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.001 local terms energy: -143.185934 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -49.051 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: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -407.752124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.752124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.272469 (E_RNA) where: Base-Base interactions energy: -309.214 where: short stacking energy: -110.697 Base-Backbone interact. energy: -0.702 local terms energy: -109.356388 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 11.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -498.945994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.945994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.437969 (E_RNA) where: Base-Base interactions energy: -373.428 where: short stacking energy: -135.437 Base-Backbone interact. energy: -1.008 local terms energy: -126.002181 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -612.757169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.757169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.886773 (E_RNA) where: Base-Base interactions energy: -452.136 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.002 local terms energy: -160.748555 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -51.273 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: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -595.234457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.234457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.381094 (E_RNA) where: Base-Base interactions energy: -437.670 where: short stacking energy: -176.805 Base-Backbone interact. energy: -0.002 local terms energy: -157.708770 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -602.480238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.480238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.492205 (E_RNA) where: Base-Base interactions energy: -441.636 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.290 local terms energy: -160.565946 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -585.827639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.827639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.965101 (E_RNA) where: Base-Base interactions energy: -434.027 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.610 local terms energy: -151.327519 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -593.827092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.827092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.082948 (E_RNA) where: Base-Base interactions energy: -435.210 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.124 local terms energy: -158.749068 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -536.304374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.304374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.851442 (E_RNA) where: Base-Base interactions energy: -400.668 where: short stacking energy: -151.980 Base-Backbone interact. energy: -0.751 local terms energy: -135.432814 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -38.389 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: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -569.311484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.311484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.913908 (E_RNA) where: Base-Base interactions energy: -427.441 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.000 local terms energy: -142.472774 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -558.476215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.476215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.815879 (E_RNA) where: Base-Base interactions energy: -410.466 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.239 local terms energy: -148.111013 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -505.718166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.718166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.520571 (E_RNA) where: Base-Base interactions energy: -371.889 where: short stacking energy: -137.249 Base-Backbone interact. energy: 1.246 local terms energy: -135.877617 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -39.389 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: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -416.468569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.468569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.383845 (E_RNA) where: Base-Base interactions energy: -307.638 where: short stacking energy: -111.910 Base-Backbone interact. energy: 1.529 local terms energy: -114.275513 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -612.637461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.637461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.922078 (E_RNA) where: Base-Base interactions energy: -449.122 where: short stacking energy: -172.403 Base-Backbone interact. energy: -0.002 local terms energy: -163.798815 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -51.573 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: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -597.669209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.669209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.965179 (E_RNA) where: Base-Base interactions energy: -438.603 where: short stacking energy: -170.343 Base-Backbone interact. energy: -0.206 local terms energy: -159.156458 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -599.103273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.103273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.496210 (E_RNA) where: Base-Base interactions energy: -434.870 where: short stacking energy: -166.620 Base-Backbone interact. energy: -0.001 local terms energy: -164.624803 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -49.675 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: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -593.903237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.903237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.313777 (E_RNA) where: Base-Base interactions energy: -432.802 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.008 local terms energy: -161.504545 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -583.057397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.057397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.478494 (E_RNA) where: Base-Base interactions energy: -429.240 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.002 local terms energy: -154.236506 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -48.807 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: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -569.834998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.834998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.441799 (E_RNA) where: Base-Base interactions energy: -405.190 where: short stacking energy: -150.378 Base-Backbone interact. energy: -0.241 local terms energy: -165.010484 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -522.310015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.310015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.976845 (E_RNA) where: Base-Base interactions energy: -380.257 where: short stacking energy: -139.881 Base-Backbone interact. energy: -0.207 local terms energy: -142.512812 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -512.659060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.659060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.910536 (E_RNA) where: Base-Base interactions energy: -379.989 where: short stacking energy: -146.762 Base-Backbone interact. energy: 0.218 local terms energy: -134.139123 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -41.932 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: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -549.422476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.422476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.724486 (E_RNA) where: Base-Base interactions energy: -421.271 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.005 local terms energy: -128.448775 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -51.134 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: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -440.527655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.527655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.423899 (E_RNA) where: Base-Base interactions energy: -324.499 where: short stacking energy: -121.302 Base-Backbone interact. energy: 3.976 local terms energy: -121.900236 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -29.457 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: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -604.662257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.662257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.878283 (E_RNA) where: Base-Base interactions energy: -438.904 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.002 local terms energy: -165.972044 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -602.016014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.016014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.186283 (E_RNA) where: Base-Base interactions energy: -438.223 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.001 local terms energy: -163.962369 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -51.729 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: 128 Temperature: 1.000000 Total energy: -589.628779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.628779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.814879 (E_RNA) where: Base-Base interactions energy: -435.663 where: short stacking energy: -172.496 Base-Backbone interact. energy: -0.001 local terms energy: -154.151423 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -597.599826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.599826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.125155 (E_RNA) where: Base-Base interactions energy: -427.831 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.006 local terms energy: -170.287858 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -51.556 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: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -575.792686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.792686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.925010 (E_RNA) where: Base-Base interactions energy: -421.323 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.001 local terms energy: -154.600915 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -48.273 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: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -571.660655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.660655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.013543 (E_RNA) where: Base-Base interactions energy: -422.622 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.001 local terms energy: -149.390657 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -48.462 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: 128 Temperature: 1.200000 Total energy: -524.899681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.899681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.197932 (E_RNA) where: Base-Base interactions energy: -400.831 where: short stacking energy: -142.820 Base-Backbone interact. energy: 3.395 local terms energy: -127.761895 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -38.154 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: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -518.535274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.535274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.355322 (E_RNA) where: Base-Base interactions energy: -384.599 where: short stacking energy: -145.974 Base-Backbone interact. energy: 0.638 local terms energy: -135.393547 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -565.530058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.530058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.019799 (E_RNA) where: Base-Base interactions energy: -415.408 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.212 local terms energy: -150.400507 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -51.117 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: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -402.452661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.452661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.794932 (E_RNA) where: Base-Base interactions energy: -301.103 where: short stacking energy: -111.030 Base-Backbone interact. energy: -0.394 local terms energy: -107.297729 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 6.342 (S_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: 129 Temperature: 0.900000 Total energy: -603.346138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.346138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.440210 (E_RNA) where: Base-Base interactions energy: -445.533 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.001 local terms energy: -157.906358 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -47.763 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: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -599.507975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.507975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.736270 (E_RNA) where: Base-Base interactions energy: -439.090 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.164 local terms energy: -160.482728 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -51.822 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: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -591.816638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.816638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.082700 (E_RNA) where: Base-Base interactions energy: -442.800 where: short stacking energy: -174.360 Base-Backbone interact. energy: -0.254 local terms energy: -149.029201 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -47.765 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: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -604.122355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.122355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.614554 (E_RNA) where: Base-Base interactions energy: -440.573 where: short stacking energy: -171.073 Base-Backbone interact. energy: -0.001 local terms energy: -164.040960 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -584.886656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.886656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.363976 (E_RNA) where: Base-Base interactions energy: -429.292 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.003 local terms energy: -156.068522 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -537.013852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.013852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.630012 (E_RNA) where: Base-Base interactions energy: -397.088 where: short stacking energy: -154.186 Base-Backbone interact. energy: 0.361 local terms energy: -140.903177 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -557.064843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.064843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.640791 (E_RNA) where: Base-Base interactions energy: -402.894 where: short stacking energy: -153.567 Base-Backbone interact. energy: -0.000 local terms energy: -154.746868 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -549.563475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.563475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.907365 (E_RNA) where: Base-Base interactions energy: -418.984 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.094 local terms energy: -130.828794 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -492.404553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.404553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.770569 (E_RNA) where: Base-Base interactions energy: -368.640 where: short stacking energy: -132.087 Base-Backbone interact. energy: -0.494 local terms energy: -123.637030 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -399.258718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.258718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.915904 (E_RNA) where: Base-Base interactions energy: -279.712 where: short stacking energy: -101.583 Base-Backbone interact. energy: -0.015 local terms energy: -122.189111 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 2.657 (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: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -608.511124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.511124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.684473 (E_RNA) where: Base-Base interactions energy: -447.495 where: short stacking energy: -175.442 Base-Backbone interact. energy: -0.123 local terms energy: -161.923262 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -596.082467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.082467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.413155 (E_RNA) where: Base-Base interactions energy: -434.803 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.003 local terms energy: -161.607333 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -599.962568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.962568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.152764 (E_RNA) where: Base-Base interactions energy: -435.333 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.122 local terms energy: -164.697201 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -52.362 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: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -592.938202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.938202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.249340 (E_RNA) where: Base-Base interactions energy: -442.732 where: short stacking energy: -175.095 Base-Backbone interact. energy: -0.129 local terms energy: -150.388982 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -49.730 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: 130 Temperature: 1.100000 Total energy: -594.914677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.914677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.303777 (E_RNA) where: Base-Base interactions energy: -432.826 where: short stacking energy: -168.673 Base-Backbone interact. energy: -0.014 local terms energy: -162.464556 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -539.551457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.551457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.981643 (E_RNA) where: Base-Base interactions energy: -405.309 where: short stacking energy: -151.937 Base-Backbone interact. energy: -0.018 local terms energy: -134.914058 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -577.989982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.989982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.096272 (E_RNA) where: Base-Base interactions energy: -433.765 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.042 local terms energy: -145.069244 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -560.037097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.037097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.694639 (E_RNA) where: Base-Base interactions energy: -416.299 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.001 local terms energy: -144.394796 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -50.266 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: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -509.009795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.009795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.791816 (E_RNA) where: Base-Base interactions energy: -387.344 where: short stacking energy: -142.460 Base-Backbone interact. energy: 3.211 local terms energy: -125.659045 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -37.961 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: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -396.820783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.820783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.110971 (E_RNA) where: Base-Base interactions energy: -310.859 where: short stacking energy: -108.580 Base-Backbone interact. energy: -1.057 local terms energy: -91.194937 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -616.029239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.029239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.279197 (E_RNA) where: Base-Base interactions energy: -454.988 where: short stacking energy: -177.379 Base-Backbone interact. energy: -0.002 local terms energy: -161.289785 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -605.373918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.373918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.594474 (E_RNA) where: Base-Base interactions energy: -440.336 where: short stacking energy: -172.552 Base-Backbone interact. energy: 0.052 local terms energy: -165.310850 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -597.574023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.574023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.670422 (E_RNA) where: Base-Base interactions energy: -440.838 where: short stacking energy: -169.884 Base-Backbone interact. energy: -0.058 local terms energy: -158.482327 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -580.829290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.829290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.376126 (E_RNA) where: Base-Base interactions energy: -423.940 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.002 local terms energy: -157.433877 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -580.706614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.706614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.011088 (E_RNA) where: Base-Base interactions energy: -425.423 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.004 local terms energy: -155.584237 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -579.081316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.081316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.178948 (E_RNA) where: Base-Base interactions energy: -430.635 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.005 local terms energy: -148.539671 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -50.591 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: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -521.769696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.769696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.572499 (E_RNA) where: Base-Base interactions energy: -387.049 where: short stacking energy: -142.679 Base-Backbone interact. energy: 3.115 local terms energy: -139.021767 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -504.761359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.761359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.119239 (E_RNA) where: Base-Base interactions energy: -381.704 where: short stacking energy: -142.626 Base-Backbone interact. energy: -0.361 local terms energy: -123.054011 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -559.562226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.562226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.854837 (E_RNA) where: Base-Base interactions energy: -421.547 where: short stacking energy: -161.270 Base-Backbone interact. energy: 0.148 local terms energy: -138.456453 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -46.098 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: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -381.064902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.064902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.741165 (E_RNA) where: Base-Base interactions energy: -279.210 where: short stacking energy: -105.540 Base-Backbone interact. energy: -0.365 local terms energy: -108.166019 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -23.261 Dist. restrs. and SS energy: 6.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -610.069601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.069601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.717311 (E_RNA) where: Base-Base interactions energy: -447.340 where: short stacking energy: -173.246 Base-Backbone interact. energy: -0.001 local terms energy: -163.376688 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -48.662 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: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -601.484152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.484152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.715048 (E_RNA) where: Base-Base interactions energy: -434.086 where: short stacking energy: -165.758 Base-Backbone interact. energy: -0.243 local terms energy: -167.386471 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -596.364256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.364256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.720617 (E_RNA) where: Base-Base interactions energy: -431.080 where: short stacking energy: -169.571 Base-Backbone interact. energy: -0.001 local terms energy: -165.639886 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -582.672206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.672206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.780812 (E_RNA) where: Base-Base interactions energy: -423.003 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.006 local terms energy: -160.461611 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -602.237147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.237147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.378711 (E_RNA) where: Base-Base interactions energy: -439.006 where: short stacking energy: -173.488 Base-Backbone interact. energy: -0.075 local terms energy: -164.151531 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -579.878176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.878176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.023052 (E_RNA) where: Base-Base interactions energy: -427.330 where: short stacking energy: -162.220 Base-Backbone interact. energy: -0.042 local terms energy: -152.651515 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -525.480381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.480381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.907626 (E_RNA) where: Base-Base interactions energy: -389.185 where: short stacking energy: -147.102 Base-Backbone interact. energy: 2.232 local terms energy: -139.756046 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -510.876997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.876997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.086157 (E_RNA) where: Base-Base interactions energy: -390.110 where: short stacking energy: -139.454 Base-Backbone interact. energy: -0.798 local terms energy: -120.178360 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -39.785 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: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -554.031449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.031449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.249925 (E_RNA) where: Base-Base interactions energy: -408.902 where: short stacking energy: -158.575 Base-Backbone interact. energy: 2.073 local terms energy: -147.874632 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -360.232272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.232272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.532980 (E_RNA) where: Base-Base interactions energy: -271.286 where: short stacking energy: -100.638 Base-Backbone interact. energy: -1.417 local terms energy: -92.829929 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: 5.301 (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: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -609.072952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.072952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.556708 (E_RNA) where: Base-Base interactions energy: -445.484 where: short stacking energy: -176.404 Base-Backbone interact. energy: -0.041 local terms energy: -164.031718 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -611.803623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.803623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.171536 (E_RNA) where: Base-Base interactions energy: -444.726 where: short stacking energy: -175.582 Base-Backbone interact. energy: -0.001 local terms energy: -167.445002 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -52.040 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: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -601.382214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.382214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.537385 (E_RNA) where: Base-Base interactions energy: -434.707 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.001 local terms energy: -166.829948 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -593.936535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.936535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.100895 (E_RNA) where: Base-Base interactions energy: -435.712 where: short stacking energy: -171.844 Base-Backbone interact. energy: -0.002 local terms energy: -158.386926 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -50.571 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: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -584.286427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.286427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.825093 (E_RNA) where: Base-Base interactions energy: -429.445 where: short stacking energy: -168.047 Base-Backbone interact. energy: 0.681 local terms energy: -156.061025 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -579.457302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.457302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.836210 (E_RNA) where: Base-Base interactions energy: -425.155 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.002 local terms energy: -154.679085 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -510.114338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.114338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.968168 (E_RNA) where: Base-Base interactions energy: -377.335 where: short stacking energy: -150.738 Base-Backbone interact. energy: 0.223 local terms energy: -139.095141 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -563.034020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.034020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.440350 (E_RNA) where: Base-Base interactions energy: -422.213 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.634 local terms energy: -140.592784 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -508.106455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.106455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.914613 (E_RNA) where: Base-Base interactions energy: -381.545 where: short stacking energy: -138.235 Base-Backbone interact. energy: 0.275 local terms energy: -128.644725 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 1.808 (S_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: 133 Temperature: 1.350000 Total energy: -348.171451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.171451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.907811 (E_RNA) where: Base-Base interactions energy: -248.550 where: short stacking energy: -103.572 Base-Backbone interact. energy: -0.743 local terms energy: -108.614970 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 9.736 (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: 134 Temperature: 0.900000 Total energy: -610.147576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.147576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.390804 (E_RNA) where: Base-Base interactions energy: -445.386 where: short stacking energy: -175.881 Base-Backbone interact. energy: -0.002 local terms energy: -165.002940 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -601.237099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.237099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.420211 (E_RNA) where: Base-Base interactions energy: -441.986 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.000 local terms energy: -159.433771 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -597.890083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.890083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.996407 (E_RNA) where: Base-Base interactions energy: -432.247 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.001 local terms energy: -165.748633 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -50.568 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: 134 Temperature: 1.050000 Total energy: -587.838434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.838434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.293154 (E_RNA) where: Base-Base interactions energy: -434.122 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.001 local terms energy: -154.170339 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -580.859571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.859571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.487317 (E_RNA) where: Base-Base interactions energy: -424.461 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.002 local terms energy: -157.025009 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -49.887 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: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -579.006365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.006365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.252100 (E_RNA) where: Base-Base interactions energy: -425.075 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.002 local terms energy: -154.175211 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -49.658 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: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -569.166098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.166098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.568282 (E_RNA) where: Base-Base interactions energy: -424.400 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.001 local terms energy: -145.402369 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -509.649335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.649335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.030299 (E_RNA) where: Base-Base interactions energy: -387.695 where: short stacking energy: -146.955 Base-Backbone interact. energy: 0.645 local terms energy: -123.141666 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -516.735289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.735289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.614163 (E_RNA) where: Base-Base interactions energy: -381.984 where: short stacking energy: -141.083 Base-Backbone interact. energy: 5.311 local terms energy: -140.941146 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -40.600 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: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -353.994203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.994203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.831633 (E_RNA) where: Base-Base interactions energy: -262.390 where: short stacking energy: -103.014 Base-Backbone interact. energy: 4.323 local terms energy: -106.764965 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 10.837 (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: 135 Temperature: 0.900000 Total energy: -603.846207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.846207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.201550 (E_RNA) where: Base-Base interactions energy: -444.906 where: short stacking energy: -174.456 Base-Backbone interact. energy: -0.002 local terms energy: -159.294153 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -600.391485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.391485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.880020 (E_RNA) where: Base-Base interactions energy: -432.494 where: short stacking energy: -166.688 Base-Backbone interact. energy: 0.244 local terms energy: -168.905531 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -590.083079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.083079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.272546 (E_RNA) where: Base-Base interactions energy: -439.956 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.001 local terms energy: -150.316327 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -47.664 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: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -589.668496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.668496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.948897 (E_RNA) where: Base-Base interactions energy: -440.618 where: short stacking energy: -171.521 Base-Backbone interact. energy: 0.253 local terms energy: -149.583881 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -51.405 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: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -577.431469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.431469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.587136 (E_RNA) where: Base-Base interactions energy: -427.908 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.016 local terms energy: -149.663026 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -49.537 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: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -580.506715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.506715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.672972 (E_RNA) where: Base-Base interactions energy: -425.657 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.011 local terms energy: -155.005021 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -51.355 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: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -575.585222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.585222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.775463 (E_RNA) where: Base-Base interactions energy: -427.144 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.000 local terms energy: -148.631656 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -519.485043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.485043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.993704 (E_RNA) where: Base-Base interactions energy: -382.002 where: short stacking energy: -143.291 Base-Backbone interact. energy: 2.240 local terms energy: -140.232160 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -39.599 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: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -506.505748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.505748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.513372 (E_RNA) where: Base-Base interactions energy: -390.370 where: short stacking energy: -144.664 Base-Backbone interact. energy: 0.534 local terms energy: -117.677140 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -406.573967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.573967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.867229 (E_RNA) where: Base-Base interactions energy: -288.199 where: short stacking energy: -111.209 Base-Backbone interact. energy: -2.049 local terms energy: -123.619136 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 7.293 (S_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: -617.929393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.929393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.994817 (E_RNA) where: Base-Base interactions energy: -446.066 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.002 local terms energy: -171.927684 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -603.291315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.291315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.633598 (E_RNA) where: Base-Base interactions energy: -436.728 where: short stacking energy: -170.725 Base-Backbone interact. energy: -0.004 local terms energy: -166.901333 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -598.396881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.396881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.581826 (E_RNA) where: Base-Base interactions energy: -436.100 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.001 local terms energy: -163.576035 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -595.654172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.654172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.766798 (E_RNA) where: Base-Base interactions energy: -442.461 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.002 local terms energy: -153.303608 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -50.213 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: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -587.038346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.038346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.691426 (E_RNA) where: Base-Base interactions energy: -430.580 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.000 local terms energy: -157.111174 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -576.567298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.567298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.738432 (E_RNA) where: Base-Base interactions energy: -427.945 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.253 local terms energy: -148.540054 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -573.763412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.763412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.049873 (E_RNA) where: Base-Base interactions energy: -438.302 where: short stacking energy: -173.084 Base-Backbone interact. energy: -0.006 local terms energy: -135.742076 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -526.315693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.315693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.881806 (E_RNA) where: Base-Base interactions energy: -387.927 where: short stacking energy: -140.735 Base-Backbone interact. energy: -0.128 local terms energy: -138.827112 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -512.514940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.514940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.346075 (E_RNA) where: Base-Base interactions energy: -391.749 where: short stacking energy: -142.354 Base-Backbone interact. energy: -0.538 local terms energy: -121.059020 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -36.677 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: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -370.256168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.256168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.864084 (E_RNA) where: Base-Base interactions energy: -275.838 where: short stacking energy: -101.657 Base-Backbone interact. energy: -0.316 local terms energy: -115.709921 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 21.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -614.209281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.209281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.578798 (E_RNA) where: Base-Base interactions energy: -447.185 where: short stacking energy: -176.684 Base-Backbone interact. energy: -0.003 local terms energy: -167.391455 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -51.561 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: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -602.032221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.032221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.330958 (E_RNA) where: Base-Base interactions energy: -444.170 where: short stacking energy: -172.397 Base-Backbone interact. energy: -0.001 local terms energy: -158.160622 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -50.378 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: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -597.473148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.473148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.681439 (E_RNA) where: Base-Base interactions energy: -435.637 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.003 local terms energy: -162.229361 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -591.353055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.353055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.461590 (E_RNA) where: Base-Base interactions energy: -434.194 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.004 local terms energy: -157.263987 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -49.609 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: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -574.781432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.781432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.168073 (E_RNA) where: Base-Base interactions energy: -422.942 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.001 local terms energy: -152.224679 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -48.161 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: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -582.865002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.865002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.100141 (E_RNA) where: Base-Base interactions energy: -432.125 where: short stacking energy: -170.636 Base-Backbone interact. energy: -0.000 local terms energy: -150.974632 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -48.443 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: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -562.932972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.932972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.177522 (E_RNA) where: Base-Base interactions energy: -416.606 where: short stacking energy: -155.834 Base-Backbone interact. energy: -0.131 local terms energy: -146.440803 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -47.492 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: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -518.421639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.421639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.729978 (E_RNA) where: Base-Base interactions energy: -374.400 where: short stacking energy: -138.692 Base-Backbone interact. energy: 0.338 local terms energy: -144.668264 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -502.597491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.597491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.659157 (E_RNA) where: Base-Base interactions energy: -368.397 where: short stacking energy: -125.998 Base-Backbone interact. energy: -0.299 local terms energy: -135.713777 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -355.215308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.215308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.981312 (E_RNA) where: Base-Base interactions energy: -264.351 where: short stacking energy: -99.040 Base-Backbone interact. energy: -1.238 local terms energy: -100.392360 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 10.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -604.924966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.924966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.045394 (E_RNA) where: Base-Base interactions energy: -436.893 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.122 local terms energy: -168.030095 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -610.621381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.621381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.009554 (E_RNA) where: Base-Base interactions energy: -440.874 where: short stacking energy: -171.988 Base-Backbone interact. energy: -0.001 local terms energy: -170.134701 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -620.210504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.210504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.220620 (E_RNA) where: Base-Base interactions energy: -449.299 where: short stacking energy: -173.522 Base-Backbone interact. energy: -0.017 local terms energy: -170.904079 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -51.050 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: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -593.652865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.652865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.075318 (E_RNA) where: Base-Base interactions energy: -441.692 where: short stacking energy: -173.382 Base-Backbone interact. energy: -0.157 local terms energy: -152.225943 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -53.175 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: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -581.868548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.868548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.237633 (E_RNA) where: Base-Base interactions energy: -427.454 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.414 local terms energy: -155.042066 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -572.083099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.083099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.316678 (E_RNA) where: Base-Base interactions energy: -420.522 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.002 local terms energy: -151.792605 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -569.961459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.961459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.295016 (E_RNA) where: Base-Base interactions energy: -423.905 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.001 local terms energy: -146.388386 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -49.786 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: 138 Temperature: 1.250000 Total energy: -501.978689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.978689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.552260 (E_RNA) where: Base-Base interactions energy: -372.509 where: short stacking energy: -127.108 Base-Backbone interact. energy: 0.145 local terms energy: -130.188534 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -476.393733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.393733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.870268 (E_RNA) where: Base-Base interactions energy: -350.269 where: short stacking energy: -134.798 Base-Backbone interact. energy: 1.100 local terms energy: -130.701831 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -361.056510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.056510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.542544 (E_RNA) where: Base-Base interactions energy: -266.807 where: short stacking energy: -100.254 Base-Backbone interact. energy: 3.698 local terms energy: -108.434114 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 10.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -615.310931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.310931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.528020 (E_RNA) where: Base-Base interactions energy: -445.552 where: short stacking energy: -175.984 Base-Backbone interact. energy: -0.127 local terms energy: -169.849264 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -606.467777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.467777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.649710 (E_RNA) where: Base-Base interactions energy: -442.206 where: short stacking energy: -172.787 Base-Backbone interact. energy: -0.003 local terms energy: -164.440715 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -49.436 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: 139 Temperature: 1.000000 Total energy: -597.099873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.099873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.249829 (E_RNA) where: Base-Base interactions energy: -439.635 where: short stacking energy: -170.498 Base-Backbone interact. energy: -0.001 local terms energy: -157.614137 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -49.038 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -596.271732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.271732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.506430 (E_RNA) where: Base-Base interactions energy: -442.317 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.001 local terms energy: -154.188653 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -50.103 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: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -583.920293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.920293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.191859 (E_RNA) where: Base-Base interactions energy: -433.579 where: short stacking energy: -169.839 Base-Backbone interact. energy: -0.001 local terms energy: -150.612696 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -578.013613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.013613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.270027 (E_RNA) where: Base-Base interactions energy: -425.487 where: short stacking energy: -161.544 Base-Backbone interact. energy: -0.001 local terms energy: -152.781988 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -584.336135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.336135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.497461 (E_RNA) where: Base-Base interactions energy: -429.560 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.045 local terms energy: -155.597399 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -501.691146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.691146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.259245 (E_RNA) where: Base-Base interactions energy: -383.017 where: short stacking energy: -133.790 Base-Backbone interact. energy: 3.432 local terms energy: -122.673787 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -500.437390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.437390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.888505 (E_RNA) where: Base-Base interactions energy: -377.372 where: short stacking energy: -139.847 Base-Backbone interact. energy: -0.268 local terms energy: -126.249240 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 3.451 (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: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -357.580281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.580281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.668513 (E_RNA) where: Base-Base interactions energy: -267.860 where: short stacking energy: -107.272 Base-Backbone interact. energy: -2.054 local terms energy: -105.754071 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: 18.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -609.983568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.983568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.057151 (E_RNA) where: Base-Base interactions energy: -445.149 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.000 local terms energy: -164.908070 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -50.795 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: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -597.076907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.076907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.515009 (E_RNA) where: Base-Base interactions energy: -438.030 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.005 local terms energy: -159.479317 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -47.604 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: 140 Temperature: 1.000000 Total energy: -595.252820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.252820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.929965 (E_RNA) where: Base-Base interactions energy: -434.559 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.005 local terms energy: -161.365399 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -49.089 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: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -599.626320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.626320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.849693 (E_RNA) where: Base-Base interactions energy: -439.129 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.044 local terms energy: -160.676315 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -50.233 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: 140 Temperature: 1.100000 Total energy: -589.292605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.292605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.506365 (E_RNA) where: Base-Base interactions energy: -435.659 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.002 local terms energy: -153.845388 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -586.137649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.137649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.376925 (E_RNA) where: Base-Base interactions energy: -437.041 where: short stacking energy: -173.305 Base-Backbone interact. energy: -0.003 local terms energy: -149.333222 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -48.238 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: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -523.071809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.071809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.169954 (E_RNA) where: Base-Base interactions energy: -398.152 where: short stacking energy: -145.174 Base-Backbone interact. energy: 1.854 local terms energy: -127.871893 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -557.773130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.773130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.847275 (E_RNA) where: Base-Base interactions energy: -411.803 where: short stacking energy: -157.732 Base-Backbone interact. energy: -0.015 local terms energy: -146.028887 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -45.403 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: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -511.395426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.395426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.001239 (E_RNA) where: Base-Base interactions energy: -386.977 where: short stacking energy: -149.530 Base-Backbone interact. energy: 1.246 local terms energy: -126.270090 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -39.630 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: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -376.848179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.848179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.184552 (E_RNA) where: Base-Base interactions energy: -279.851 where: short stacking energy: -109.508 Base-Backbone interact. energy: 0.480 local terms energy: -106.813878 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -28.786 Dist. restrs. and SS energy: 9.336 (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: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -607.653025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.653025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.732579 (E_RNA) where: Base-Base interactions energy: -437.802 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.000 local terms energy: -169.930513 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -607.327393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.327393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.808957 (E_RNA) where: Base-Base interactions energy: -446.395 where: short stacking energy: -175.163 Base-Backbone interact. energy: -0.280 local terms energy: -161.134739 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -583.993179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.993179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.343631 (E_RNA) where: Base-Base interactions energy: -433.927 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.001 local terms energy: -150.415107 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -48.575 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: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -595.866778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.866778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.913307 (E_RNA) where: Base-Base interactions energy: -431.405 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.003 local terms energy: -164.505260 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -50.164 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: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -585.313003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.313003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.887322 (E_RNA) where: Base-Base interactions energy: -428.562 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.000 local terms energy: -157.324696 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -49.024 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: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -574.475965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.475965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.800269 (E_RNA) where: Base-Base interactions energy: -430.061 where: short stacking energy: -167.322 Base-Backbone interact. energy: -0.075 local terms energy: -144.664346 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -47.255 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: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -523.006113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.006113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.779803 (E_RNA) where: Base-Base interactions energy: -398.707 where: short stacking energy: -152.538 Base-Backbone interact. energy: 1.538 local terms energy: -126.611622 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -556.707257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.707257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.071875 (E_RNA) where: Base-Base interactions energy: -415.954 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.001 local terms energy: -141.116889 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -492.511240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.511240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.966228 (E_RNA) where: Base-Base interactions energy: -362.800 where: short stacking energy: -128.072 Base-Backbone interact. energy: 0.080 local terms energy: -130.245636 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -377.041079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.041079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.367279 (E_RNA) where: Base-Base interactions energy: -274.759 where: short stacking energy: -114.203 Base-Backbone interact. energy: 0.327 local terms energy: -115.935655 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -25.318 Dist. restrs. and SS energy: 13.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -606.412185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.412185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.645215 (E_RNA) where: Base-Base interactions energy: -448.626 where: short stacking energy: -176.437 Base-Backbone interact. energy: -0.001 local terms energy: -158.017556 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -597.092971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.092971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.368972 (E_RNA) where: Base-Base interactions energy: -439.360 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.001 local terms energy: -158.007317 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -48.499 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: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -597.218392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.218392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.347164 (E_RNA) where: Base-Base interactions energy: -428.883 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.123 local terms energy: -168.341194 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -583.443062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.443062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.763273 (E_RNA) where: Base-Base interactions energy: -428.524 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.006 local terms energy: -155.233528 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -582.270680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.270680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.928212 (E_RNA) where: Base-Base interactions energy: -419.455 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.001 local terms energy: -163.472102 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -47.433 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: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -577.496187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.496187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.807533 (E_RNA) where: Base-Base interactions energy: -431.020 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.001 local terms energy: -146.786573 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -567.433561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.433561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.755684 (E_RNA) where: Base-Base interactions energy: -416.398 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.044 local terms energy: -151.313733 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -47.714 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: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -524.103024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.103024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.060600 (E_RNA) where: Base-Base interactions energy: -391.647 where: short stacking energy: -145.489 Base-Backbone interact. energy: -0.688 local terms energy: -133.216834 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -496.866212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.866212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.026716 (E_RNA) where: Base-Base interactions energy: -370.104 where: short stacking energy: -140.418 Base-Backbone interact. energy: 1.913 local terms energy: -129.836380 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -367.265992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.265992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.585463 (E_RNA) where: Base-Base interactions energy: -280.916 where: short stacking energy: -109.935 Base-Backbone interact. energy: -0.234 local terms energy: -94.435916 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 8.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -613.031153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.031153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.135043 (E_RNA) where: Base-Base interactions energy: -445.840 where: short stacking energy: -170.216 Base-Backbone interact. energy: -0.000 local terms energy: -167.294627 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -604.898695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.898695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.097465 (E_RNA) where: Base-Base interactions energy: -441.521 where: short stacking energy: -172.500 Base-Backbone interact. energy: -0.002 local terms energy: -163.750310 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -591.645375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.645375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.139804 (E_RNA) where: Base-Base interactions energy: -434.614 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.004 local terms energy: -157.521868 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -584.559359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.559359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.203245 (E_RNA) where: Base-Base interactions energy: -432.730 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.003 local terms energy: -152.470469 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -585.312347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.312347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.591581 (E_RNA) where: Base-Base interactions energy: -430.633 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.001 local terms energy: -154.957640 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -568.414405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.414405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.373915 (E_RNA) where: Base-Base interactions energy: -410.824 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.002 local terms energy: -158.547901 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -575.007063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.007063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.685375 (E_RNA) where: Base-Base interactions energy: -426.582 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.173 local terms energy: -148.930714 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -50.193 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: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -514.138220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.138220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.673039 (E_RNA) where: Base-Base interactions energy: -395.236 where: short stacking energy: -148.125 Base-Backbone interact. energy: -0.131 local terms energy: -120.306401 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -494.200134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.200134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.751798 (E_RNA) where: Base-Base interactions energy: -361.170 where: short stacking energy: -139.817 Base-Backbone interact. energy: 0.201 local terms energy: -135.783073 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -361.456949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.456949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.344672 (E_RNA) where: Base-Base interactions energy: -265.191 where: short stacking energy: -99.664 Base-Backbone interact. energy: 0.459 local terms energy: -111.613252 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 14.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -609.470644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.470644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.738441 (E_RNA) where: Base-Base interactions energy: -441.711 where: short stacking energy: -173.777 Base-Backbone interact. energy: -0.156 local terms energy: -167.871633 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -607.769365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.769365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.917674 (E_RNA) where: Base-Base interactions energy: -448.788 where: short stacking energy: -173.534 Base-Backbone interact. energy: -0.001 local terms energy: -159.129537 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -49.725 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: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -596.618148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.618148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.812752 (E_RNA) where: Base-Base interactions energy: -434.658 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.123 local terms energy: -162.031733 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -595.092365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.092365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.293564 (E_RNA) where: Base-Base interactions energy: -433.505 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.042 local terms energy: -161.745993 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -48.344 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: 144 Temperature: 1.100000 Total energy: -573.068743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.068743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.317672 (E_RNA) where: Base-Base interactions energy: -417.997 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.001 local terms energy: -155.319771 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -48.460 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: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -568.488582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.488582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.730498 (E_RNA) where: Base-Base interactions energy: -416.912 where: short stacking energy: -158.724 Base-Backbone interact. energy: -0.230 local terms energy: -151.588601 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -49.030 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: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -575.121464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.121464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.818823 (E_RNA) where: Base-Base interactions energy: -426.730 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.001 local terms energy: -149.109046 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -522.268163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.268163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.710246 (E_RNA) where: Base-Base interactions energy: -381.998 where: short stacking energy: -149.401 Base-Backbone interact. energy: -0.276 local terms energy: -141.436215 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -39.772 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: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -506.653253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.653253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.876965 (E_RNA) where: Base-Base interactions energy: -381.433 where: short stacking energy: -135.244 Base-Backbone interact. energy: -0.175 local terms energy: -132.453032 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -375.868344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.868344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.543059 (E_RNA) where: Base-Base interactions energy: -274.901 where: short stacking energy: -98.053 Base-Backbone interact. energy: -1.956 local terms energy: -110.685884 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -28.584 Dist. restrs. and SS energy: 11.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -617.166290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.166290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.277738 (E_RNA) where: Base-Base interactions energy: -447.058 where: short stacking energy: -177.516 Base-Backbone interact. energy: -0.001 local terms energy: -170.218362 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -51.293 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: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -601.012144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.012144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.982914 (E_RNA) where: Base-Base interactions energy: -435.609 where: short stacking energy: -176.175 Base-Backbone interact. energy: -0.122 local terms energy: -166.251699 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -48.830 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: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -603.657912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.657912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.726854 (E_RNA) where: Base-Base interactions energy: -441.940 where: short stacking energy: -171.531 Base-Backbone interact. energy: -0.005 local terms energy: -161.789089 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -588.368625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.368625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.538927 (E_RNA) where: Base-Base interactions energy: -442.731 where: short stacking energy: -171.992 Base-Backbone interact. energy: -0.047 local terms energy: -145.760084 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -48.613 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: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -587.296465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.296465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.535974 (E_RNA) where: Base-Base interactions energy: -433.623 where: short stacking energy: -173.065 Base-Backbone interact. energy: -0.043 local terms energy: -153.870229 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -51.375 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: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -576.621172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.621172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.854307 (E_RNA) where: Base-Base interactions energy: -421.301 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.043 local terms energy: -155.510243 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -51.630 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: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -551.589051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.589051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.922908 (E_RNA) where: Base-Base interactions energy: -412.143 where: short stacking energy: -159.147 Base-Backbone interact. energy: -0.291 local terms energy: -139.488992 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -44.681 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: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -527.991068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.991068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.345568 (E_RNA) where: Base-Base interactions energy: -387.864 where: short stacking energy: -145.619 Base-Backbone interact. energy: 2.773 local terms energy: -143.254269 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -38.685 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: 145 Temperature: 1.300000 Total energy: -518.218833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.218833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.445337 (E_RNA) where: Base-Base interactions energy: -398.466 where: short stacking energy: -144.714 Base-Backbone interact. energy: 3.186 local terms energy: -123.164848 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -366.527781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.527781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.777503 (E_RNA) where: Base-Base interactions energy: -248.097 where: short stacking energy: -97.676 Base-Backbone interact. energy: -1.032 local terms energy: -128.647952 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 11.250 (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: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -615.875763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.875763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.273892 (E_RNA) where: Base-Base interactions energy: -442.190 where: short stacking energy: -173.143 Base-Backbone interact. energy: -0.281 local terms energy: -173.802286 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -49.485 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: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -603.802399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.802399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.221614 (E_RNA) where: Base-Base interactions energy: -442.350 where: short stacking energy: -172.293 Base-Backbone interact. energy: -0.004 local terms energy: -162.134856 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -593.047157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.047157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.164135 (E_RNA) where: Base-Base interactions energy: -430.991 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.213 local terms energy: -161.960412 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -48.826 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: 146 Temperature: 1.050000 Total energy: -592.158077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.158077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.325837 (E_RNA) where: Base-Base interactions energy: -439.540 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.211 local terms energy: -152.574572 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -574.739362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.739362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.883575 (E_RNA) where: Base-Base interactions energy: -428.611 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.003 local terms energy: -146.269933 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -49.073 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: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -586.683105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.683105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.776385 (E_RNA) where: Base-Base interactions energy: -438.533 where: short stacking energy: -169.872 Base-Backbone interact. energy: -0.010 local terms energy: -148.233225 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -47.844 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: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -576.630709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.630709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.930368 (E_RNA) where: Base-Base interactions energy: -430.210 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.004 local terms energy: -146.716698 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -49.775 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: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -505.578870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.578870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.977342 (E_RNA) where: Base-Base interactions energy: -372.248 where: short stacking energy: -134.782 Base-Backbone interact. energy: -0.645 local terms energy: -133.083604 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -39.937 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: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -508.292507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.292507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.991498 (E_RNA) where: Base-Base interactions energy: -378.160 where: short stacking energy: -148.495 Base-Backbone interact. energy: -2.066 local terms energy: -131.765060 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 3.699 (S_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: 146 Temperature: 1.350000 Total energy: -354.060793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.060793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.859614 (E_RNA) where: Base-Base interactions energy: -261.335 where: short stacking energy: -104.759 Base-Backbone interact. energy: 0.643 local terms energy: -105.167831 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -27.033 Dist. restrs. and SS energy: 11.799 (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: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -610.505439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.505439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.546657 (E_RNA) where: Base-Base interactions energy: -446.129 where: short stacking energy: -173.859 Base-Backbone interact. energy: -0.000 local terms energy: -164.417483 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -601.783447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.783447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.941623 (E_RNA) where: Base-Base interactions energy: -439.083 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.042 local terms energy: -162.817052 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -604.631853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.631853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.705336 (E_RNA) where: Base-Base interactions energy: -447.033 where: short stacking energy: -171.468 Base-Backbone interact. energy: -0.002 local terms energy: -157.671154 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -51.568 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: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -584.252228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.252228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.494309 (E_RNA) where: Base-Base interactions energy: -430.249 where: short stacking energy: -162.302 Base-Backbone interact. energy: 0.852 local terms energy: -155.097982 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -579.137216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.137216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.607008 (E_RNA) where: Base-Base interactions energy: -432.056 where: short stacking energy: -167.107 Base-Backbone interact. energy: -0.003 local terms energy: -147.548169 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -48.606 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: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -564.970598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.970598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.264231 (E_RNA) where: Base-Base interactions energy: -416.470 where: short stacking energy: -160.706 Base-Backbone interact. energy: -0.031 local terms energy: -148.762631 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -571.435084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.435084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.715280 (E_RNA) where: Base-Base interactions energy: -418.105 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.004 local terms energy: -153.605999 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -47.366 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: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -527.873066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.873066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.410398 (E_RNA) where: Base-Base interactions energy: -391.098 where: short stacking energy: -151.754 Base-Backbone interact. energy: -0.979 local terms energy: -138.333741 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 2.537 (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: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -509.599360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.599360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.523614 (E_RNA) where: Base-Base interactions energy: -373.744 where: short stacking energy: -136.922 Base-Backbone interact. energy: 4.017 local terms energy: -140.796562 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -38.332 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: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -350.303000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.303000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.512117 (E_RNA) where: Base-Base interactions energy: -268.199 where: short stacking energy: -114.409 Base-Backbone interact. energy: 0.782 local terms energy: -98.095062 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -23.137 Dist. restrs. and SS energy: 15.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -608.500958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.500958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.595359 (E_RNA) where: Base-Base interactions energy: -444.473 where: short stacking energy: -172.972 Base-Backbone interact. energy: -0.004 local terms energy: -164.118189 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -50.868 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: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -608.800815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.800815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.091159 (E_RNA) where: Base-Base interactions energy: -441.860 where: short stacking energy: -174.828 Base-Backbone interact. energy: -0.002 local terms energy: -167.229474 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -596.410191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.410191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.703950 (E_RNA) where: Base-Base interactions energy: -436.255 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.000 local terms energy: -160.796692 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -586.454756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.454756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.926409 (E_RNA) where: Base-Base interactions energy: -433.096 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.240 local terms energy: -153.590611 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -587.046175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.046175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.396971 (E_RNA) where: Base-Base interactions energy: -428.854 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.001 local terms energy: -158.541953 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -50.261 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: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -572.172288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.172288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.730752 (E_RNA) where: Base-Base interactions energy: -420.449 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.012 local terms energy: -152.269984 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -572.606784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.606784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.863627 (E_RNA) where: Base-Base interactions energy: -425.041 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.575 local terms energy: -148.695825 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -520.439834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.439834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.365661 (E_RNA) where: Base-Base interactions energy: -389.318 where: short stacking energy: -140.817 Base-Backbone interact. energy: 0.826 local terms energy: -133.873720 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -498.739197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.739197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.018322 (E_RNA) where: Base-Base interactions energy: -367.620 where: short stacking energy: -130.632 Base-Backbone interact. energy: -0.232 local terms energy: -132.166801 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 1.279 (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: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -351.025397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.025397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.959644 (E_RNA) where: Base-Base interactions energy: -252.072 where: short stacking energy: -86.345 Base-Backbone interact. energy: 0.633 local terms energy: -112.520217 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -25.416 Dist. restrs. and SS energy: 12.934 (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: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -604.973395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.973395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.108946 (E_RNA) where: Base-Base interactions energy: -444.662 where: short stacking energy: -174.367 Base-Backbone interact. energy: -0.612 local terms energy: -159.835050 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -49.997 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: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -610.827340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.827340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.052086 (E_RNA) where: Base-Base interactions energy: -442.769 where: short stacking energy: -176.382 Base-Backbone interact. energy: -0.361 local terms energy: -167.922080 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -49.565 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: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -595.718487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.718487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.825992 (E_RNA) where: Base-Base interactions energy: -434.583 where: short stacking energy: -168.259 Base-Backbone interact. energy: -0.240 local terms energy: -161.003164 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -51.383 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: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -590.187278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.187278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.945423 (E_RNA) where: Base-Base interactions energy: -430.244 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.002 local terms energy: -160.699350 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -587.996747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.996747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.154070 (E_RNA) where: Base-Base interactions energy: -432.998 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.197 local terms energy: -154.958531 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -566.279612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.279612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.571806 (E_RNA) where: Base-Base interactions energy: -418.084 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.577 local terms energy: -147.910372 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -570.294450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.294450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.585704 (E_RNA) where: Base-Base interactions energy: -416.987 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.643 local terms energy: -152.955923 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -48.478 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: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -487.859106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.859106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.758363 (E_RNA) where: Base-Base interactions energy: -373.921 where: short stacking energy: -132.593 Base-Backbone interact. energy: 2.350 local terms energy: -117.187440 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -501.259779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.259779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.220960 (E_RNA) where: Base-Base interactions energy: -367.629 where: short stacking energy: -140.957 Base-Backbone interact. energy: -1.771 local terms energy: -133.820916 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 1.961 (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: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -360.621787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.621787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.901135 (E_RNA) where: Base-Base interactions energy: -266.991 where: short stacking energy: -104.177 Base-Backbone interact. energy: -0.453 local terms energy: -102.457519 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 9.279 (S_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: 150 Temperature: 0.900000 Total energy: -611.148105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.148105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.415854 (E_RNA) where: Base-Base interactions energy: -452.861 where: short stacking energy: -176.716 Base-Backbone interact. energy: -0.001 local terms energy: -158.553975 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -601.532543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.532543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.826737 (E_RNA) where: Base-Base interactions energy: -434.685 where: short stacking energy: -172.430 Base-Backbone interact. energy: -0.123 local terms energy: -167.018424 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.788 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: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -607.914480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.914480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.051793 (E_RNA) where: Base-Base interactions energy: -441.908 where: short stacking energy: -172.590 Base-Backbone interact. energy: -0.000 local terms energy: -166.143673 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -51.391 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: 150 Temperature: 1.050000 Total energy: -607.486159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.486159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.711238 (E_RNA) where: Base-Base interactions energy: -444.192 where: short stacking energy: -173.706 Base-Backbone interact. energy: -0.001 local terms energy: -163.518728 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -584.885017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.885017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.331499 (E_RNA) where: Base-Base interactions energy: -425.254 where: short stacking energy: -157.945 Base-Backbone interact. energy: -0.004 local terms energy: -160.073375 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -47.563 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: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -579.636693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.636693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.787612 (E_RNA) where: Base-Base interactions energy: -424.907 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.123 local terms energy: -154.757342 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -49.027 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: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -572.382646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.382646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.768633 (E_RNA) where: Base-Base interactions energy: -434.222 where: short stacking energy: -170.442 Base-Backbone interact. energy: -0.076 local terms energy: -138.530300 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -542.039245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.039245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.505780 (E_RNA) where: Base-Base interactions energy: -400.267 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.784 local terms energy: -141.454878 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -503.535907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.535907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.375653 (E_RNA) where: Base-Base interactions energy: -376.863 where: short stacking energy: -141.443 Base-Backbone interact. energy: 0.217 local terms energy: -127.729262 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -362.091454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.091454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.795112 (E_RNA) where: Base-Base interactions energy: -278.473 where: short stacking energy: -97.785 Base-Backbone interact. energy: -1.686 local terms energy: -95.635849 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 13.704 (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: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -610.412391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.412391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.526132 (E_RNA) where: Base-Base interactions energy: -448.565 where: short stacking energy: -173.002 Base-Backbone interact. energy: -0.001 local terms energy: -161.960477 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -606.974548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.974548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.103323 (E_RNA) where: Base-Base interactions energy: -443.162 where: short stacking energy: -174.251 Base-Backbone interact. energy: -0.001 local terms energy: -164.119876 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -594.469439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.469439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.614716 (E_RNA) where: Base-Base interactions energy: -436.271 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.124 local terms energy: -158.220525 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -599.304012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.304012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.410503 (E_RNA) where: Base-Base interactions energy: -441.689 where: short stacking energy: -176.121 Base-Backbone interact. energy: -0.002 local terms energy: -157.719581 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -50.597 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: 151 Temperature: 1.100000 Total energy: -575.655254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.655254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.067987 (E_RNA) where: Base-Base interactions energy: -432.435 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.001 local terms energy: -143.632787 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -582.298745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.298745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.532544 (E_RNA) where: Base-Base interactions energy: -421.635 where: short stacking energy: -160.979 Base-Backbone interact. energy: -0.148 local terms energy: -160.749725 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -571.649541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.649541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.096158 (E_RNA) where: Base-Base interactions energy: -427.246 where: short stacking energy: -170.689 Base-Backbone interact. energy: -0.001 local terms energy: -144.849396 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -524.660937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.660937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.032665 (E_RNA) where: Base-Base interactions energy: -389.968 where: short stacking energy: -148.252 Base-Backbone interact. energy: 2.719 local terms energy: -138.783995 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 1.372 (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: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -502.660950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.660950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.772745 (E_RNA) where: Base-Base interactions energy: -366.741 where: short stacking energy: -134.248 Base-Backbone interact. energy: 0.013 local terms energy: -138.044935 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -391.525403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.525403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.997520 (E_RNA) where: Base-Base interactions energy: -282.404 where: short stacking energy: -117.078 Base-Backbone interact. energy: -1.234 local terms energy: -116.360124 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 8.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -618.558547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.558547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.045739 (E_RNA) where: Base-Base interactions energy: -443.308 where: short stacking energy: -170.868 Base-Backbone interact. energy: -0.004 local terms energy: -175.732942 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -50.081 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: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -603.645686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.645686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.892156 (E_RNA) where: Base-Base interactions energy: -447.194 where: short stacking energy: -173.367 Base-Backbone interact. energy: -0.004 local terms energy: -156.693212 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -598.907429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.907429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.227192 (E_RNA) where: Base-Base interactions energy: -434.496 where: short stacking energy: -171.770 Base-Backbone interact. energy: -0.122 local terms energy: -164.609292 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -597.969277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.969277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.198063 (E_RNA) where: Base-Base interactions energy: -435.112 where: short stacking energy: -173.305 Base-Backbone interact. energy: -0.001 local terms energy: -163.084929 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -586.258840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.258840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.698135 (E_RNA) where: Base-Base interactions energy: -436.607 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.291 local terms energy: -149.799861 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -51.113 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: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -594.142357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.142357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.515927 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.004 local terms energy: -163.175864 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -51.315 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: 152 Temperature: 1.200000 Total energy: -569.439343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.439343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.712218 (E_RNA) where: Base-Base interactions energy: -425.012 where: short stacking energy: -166.717 Base-Backbone interact. energy: -0.002 local terms energy: -144.698355 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -513.414694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.414694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.560125 (E_RNA) where: Base-Base interactions energy: -378.922 where: short stacking energy: -141.884 Base-Backbone interact. energy: -2.187 local terms energy: -133.451054 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -39.259 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: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -491.637518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.637518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.133513 (E_RNA) where: Base-Base interactions energy: -379.639 where: short stacking energy: -142.420 Base-Backbone interact. energy: 3.252 local terms energy: -115.791044 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -374.313701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.313701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.195267 (E_RNA) where: Base-Base interactions energy: -279.333 where: short stacking energy: -102.047 Base-Backbone interact. energy: -1.023 local terms energy: -107.839520 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 13.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -612.016026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.016026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.098913 (E_RNA) where: Base-Base interactions energy: -446.244 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.004 local terms energy: -165.964834 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -609.211973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.211973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.483899 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -169.000 Base-Backbone interact. energy: -0.000 local terms energy: -169.824156 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -603.593106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.593106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.663241 (E_RNA) where: Base-Base interactions energy: -443.296 where: short stacking energy: -172.997 Base-Backbone interact. energy: -0.001 local terms energy: -160.366826 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -52.636 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: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -597.426734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.426734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.614727 (E_RNA) where: Base-Base interactions energy: -441.806 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.008 local terms energy: -155.800703 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -50.570 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: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -584.853242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.853242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.448778 (E_RNA) where: Base-Base interactions energy: -423.615 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.291 local terms energy: -161.542694 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -582.307809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.307809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.572681 (E_RNA) where: Base-Base interactions energy: -428.459 where: short stacking energy: -170.192 Base-Backbone interact. energy: -0.043 local terms energy: -154.071010 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -575.223548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.223548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.274023 (E_RNA) where: Base-Base interactions energy: -427.670 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.003 local terms energy: -147.601755 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -511.310757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.310757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.879237 (E_RNA) where: Base-Base interactions energy: -389.536 where: short stacking energy: -147.091 Base-Backbone interact. energy: 2.494 local terms energy: -124.945851 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -510.123962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.123962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.639526 (E_RNA) where: Base-Base interactions energy: -387.606 where: short stacking energy: -146.538 Base-Backbone interact. energy: -0.952 local terms energy: -122.081069 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -39.014 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: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -386.887943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.887943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.164066 (E_RNA) where: Base-Base interactions energy: -284.135 where: short stacking energy: -113.191 Base-Backbone interact. energy: -1.690 local terms energy: -119.339485 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 18.276 (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: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -620.504845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.504845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.526465 (E_RNA) where: Base-Base interactions energy: -449.028 where: short stacking energy: -175.524 Base-Backbone interact. energy: -0.122 local terms energy: -171.376314 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -51.846 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: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -603.988506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.988506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.127716 (E_RNA) where: Base-Base interactions energy: -443.818 where: short stacking energy: -171.684 Base-Backbone interact. energy: -0.003 local terms energy: -160.307358 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -50.947 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: 154 Temperature: 1.000000 Total energy: -602.319404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.319404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.428172 (E_RNA) where: Base-Base interactions energy: -432.940 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.002 local terms energy: -169.485576 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -594.694954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.694954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.873284 (E_RNA) where: Base-Base interactions energy: -437.107 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.001 local terms energy: -157.765458 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -49.195 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: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -586.426160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.426160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.048318 (E_RNA) where: Base-Base interactions energy: -430.921 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.003 local terms energy: -156.124857 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -47.157 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: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -578.360720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.360720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.462029 (E_RNA) where: Base-Base interactions energy: -426.874 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.048 local terms energy: -151.539724 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -524.974630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.974630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.848863 (E_RNA) where: Base-Base interactions energy: -396.164 where: short stacking energy: -148.450 Base-Backbone interact. energy: 0.452 local terms energy: -130.595332 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -554.371035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.371035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.536037 (E_RNA) where: Base-Base interactions energy: -414.096 where: short stacking energy: -159.113 Base-Backbone interact. energy: -0.001 local terms energy: -140.438684 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -504.728703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.728703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.672054 (E_RNA) where: Base-Base interactions energy: -378.217 where: short stacking energy: -139.711 Base-Backbone interact. energy: 0.077 local terms energy: -128.531824 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -370.092639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.092639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.689092 (E_RNA) where: Base-Base interactions energy: -281.392 where: short stacking energy: -106.369 Base-Backbone interact. energy: -2.009 local terms energy: -98.288436 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -24.108 Dist. restrs. and SS energy: 11.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -607.980747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.980747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.003556 (E_RNA) where: Base-Base interactions energy: -441.298 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.331 local terms energy: -166.375159 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -612.644729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.644729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.729508 (E_RNA) where: Base-Base interactions energy: -440.702 where: short stacking energy: -175.362 Base-Backbone interact. energy: -0.000 local terms energy: -172.027008 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -52.320 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: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -605.713442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.713442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.833051 (E_RNA) where: Base-Base interactions energy: -440.742 where: short stacking energy: -165.521 Base-Backbone interact. energy: -0.001 local terms energy: -165.090731 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -589.942032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.942032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.436271 (E_RNA) where: Base-Base interactions energy: -438.462 where: short stacking energy: -172.814 Base-Backbone interact. energy: -0.004 local terms energy: -151.969813 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -52.049 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: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -597.940710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.940710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.264248 (E_RNA) where: Base-Base interactions energy: -436.278 where: short stacking energy: -171.667 Base-Backbone interact. energy: -0.001 local terms energy: -161.989591 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -570.215034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.215034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.503365 (E_RNA) where: Base-Base interactions energy: -427.312 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.047 local terms energy: -143.144226 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -47.649 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: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -527.321195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.321195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.937134 (E_RNA) where: Base-Base interactions energy: -384.580 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.069 local terms energy: -143.288220 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -511.508738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.508738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.412572 (E_RNA) where: Base-Base interactions energy: -371.332 where: short stacking energy: -140.202 Base-Backbone interact. energy: -0.712 local terms energy: -140.368429 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -551.661952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.661952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.817396 (E_RNA) where: Base-Base interactions energy: -407.573 where: short stacking energy: -156.484 Base-Backbone interact. energy: -0.036 local terms energy: -144.208975 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -361.584209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.584209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.757874 (E_RNA) where: Base-Base interactions energy: -274.668 where: short stacking energy: -101.564 Base-Backbone interact. energy: 1.464 local terms energy: -106.553696 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -21.903 Dist. restrs. and SS energy: 18.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -608.261383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.261383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.640171 (E_RNA) where: Base-Base interactions energy: -445.321 where: short stacking energy: -175.026 Base-Backbone interact. energy: -0.001 local terms energy: -163.318346 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -607.816246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.816246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.205481 (E_RNA) where: Base-Base interactions energy: -438.884 where: short stacking energy: -171.424 Base-Backbone interact. energy: -0.002 local terms energy: -169.318903 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -602.107131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.107131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.307872 (E_RNA) where: Base-Base interactions energy: -443.086 where: short stacking energy: -176.863 Base-Backbone interact. energy: -0.041 local terms energy: -159.180108 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -592.956748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.956748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.297356 (E_RNA) where: Base-Base interactions energy: -440.390 where: short stacking energy: -172.312 Base-Backbone interact. energy: -0.001 local terms energy: -153.359733 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -584.415577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.415577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.657667 (E_RNA) where: Base-Base interactions energy: -428.958 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.011 local terms energy: -155.688886 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -51.288 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: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -577.293432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.293432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.593986 (E_RNA) where: Base-Base interactions energy: -427.331 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.575 local terms energy: -151.163962 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -521.610530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.610530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.264037 (E_RNA) where: Base-Base interactions energy: -394.047 where: short stacking energy: -146.015 Base-Backbone interact. energy: -0.141 local terms energy: -129.002175 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -521.621495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.621495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.079686 (E_RNA) where: Base-Base interactions energy: -384.637 where: short stacking energy: -140.920 Base-Backbone interact. energy: -0.002 local terms energy: -144.440272 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 7.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -576.204989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.204989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.752673 (E_RNA) where: Base-Base interactions energy: -421.982 where: short stacking energy: -165.432 Base-Backbone interact. energy: 0.903 local terms energy: -155.674487 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -49.899 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: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -351.754692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.754692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.156160 (E_RNA) where: Base-Base interactions energy: -261.483 where: short stacking energy: -107.004 Base-Backbone interact. energy: 1.706 local terms energy: -107.379687 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: 15.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -616.110438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.110438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.198403 (E_RNA) where: Base-Base interactions energy: -449.706 where: short stacking energy: -173.531 Base-Backbone interact. energy: -0.000 local terms energy: -166.491707 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -49.993 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: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -605.160057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.160057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.451606 (E_RNA) where: Base-Base interactions energy: -443.451 where: short stacking energy: -174.230 Base-Backbone interact. energy: -0.000 local terms energy: -162.000441 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -596.649878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.649878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.891231 (E_RNA) where: Base-Base interactions energy: -441.085 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.000 local terms energy: -155.805953 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -598.017966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.017966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.239385 (E_RNA) where: Base-Base interactions energy: -432.101 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.239 local terms energy: -165.900123 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -49.484 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: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -584.232934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.232934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.348151 (E_RNA) where: Base-Base interactions energy: -427.588 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.003 local terms energy: -156.957086 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -540.925283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.925283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.469911 (E_RNA) where: Base-Base interactions energy: -402.288 where: short stacking energy: -149.333 Base-Backbone interact. energy: -1.026 local terms energy: -139.860712 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -581.922604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.922604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.102140 (E_RNA) where: Base-Base interactions energy: -435.655 where: short stacking energy: -170.503 Base-Backbone interact. energy: -0.002 local terms energy: -146.444345 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -579.341389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.341389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.537038 (E_RNA) where: Base-Base interactions energy: -428.178 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.124 local terms energy: -151.235092 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -49.512 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: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -487.503850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.503850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.096996 (E_RNA) where: Base-Base interactions energy: -363.360 where: short stacking energy: -128.996 Base-Backbone interact. energy: 2.355 local terms energy: -130.091706 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 3.593 (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: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -357.987258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.987258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.211135 (E_RNA) where: Base-Base interactions energy: -264.748 where: short stacking energy: -87.763 Base-Backbone interact. energy: 0.108 local terms energy: -105.570890 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 12.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -605.272803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.272803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.503138 (E_RNA) where: Base-Base interactions energy: -443.524 where: short stacking energy: -175.196 Base-Backbone interact. energy: -0.616 local terms energy: -161.363317 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -49.782 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: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -600.634946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.634946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.015456 (E_RNA) where: Base-Base interactions energy: -431.390 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.156 local terms energy: -169.469701 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -51.069 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: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -596.439423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.439423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.863423 (E_RNA) where: Base-Base interactions energy: -433.184 where: short stacking energy: -172.071 Base-Backbone interact. energy: -0.001 local terms energy: -163.678083 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -594.504140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.504140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.535799 (E_RNA) where: Base-Base interactions energy: -444.365 where: short stacking energy: -171.774 Base-Backbone interact. energy: -0.001 local terms energy: -150.428671 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.032 (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: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -595.640196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.640196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.678274 (E_RNA) where: Base-Base interactions energy: -434.995 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.001 local terms energy: -160.682201 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -530.778300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.778300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.308569 (E_RNA) where: Base-Base interactions energy: -391.008 where: short stacking energy: -144.904 Base-Backbone interact. energy: 0.336 local terms energy: -141.937701 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -571.683033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.683033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.140426 (E_RNA) where: Base-Base interactions energy: -423.010 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.008 local terms energy: -149.122368 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -565.108349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.108349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.673396 (E_RNA) where: Base-Base interactions energy: -437.463 where: short stacking energy: -167.100 Base-Backbone interact. energy: 0.462 local terms energy: -128.672531 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -520.105068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.105068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.990744 (E_RNA) where: Base-Base interactions energy: -385.577 where: short stacking energy: -138.398 Base-Backbone interact. energy: -1.199 local terms energy: -134.214016 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 0.886 (S_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: 158 Temperature: 1.350000 Total energy: -346.909757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.909757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.718870 (E_RNA) where: Base-Base interactions energy: -254.486 where: short stacking energy: -101.778 Base-Backbone interact. energy: 0.611 local terms energy: -112.843151 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 19.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -611.840181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.840181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.976626 (E_RNA) where: Base-Base interactions energy: -452.256 where: short stacking energy: -175.867 Base-Backbone interact. energy: -0.001 local terms energy: -159.719415 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -50.024 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: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -607.728033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.728033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.932763 (E_RNA) where: Base-Base interactions energy: -445.256 where: short stacking energy: -169.662 Base-Backbone interact. energy: -0.002 local terms energy: -162.674671 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -606.558977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.558977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.597867 (E_RNA) where: Base-Base interactions energy: -437.621 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.000 local terms energy: -168.976070 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -601.268634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.268634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.356734 (E_RNA) where: Base-Base interactions energy: -436.038 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.020 local terms energy: -165.299162 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -49.492 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: 159 Temperature: 1.100000 Total energy: -582.461255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.461255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.836419 (E_RNA) where: Base-Base interactions energy: -416.754 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.002 local terms energy: -166.080520 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -570.992541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.992541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.287260 (E_RNA) where: Base-Base interactions energy: -418.788 where: short stacking energy: -162.223 Base-Backbone interact. energy: -0.012 local terms energy: -152.487422 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -50.191 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: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -524.838606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.838606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.577076 (E_RNA) where: Base-Base interactions energy: -390.890 where: short stacking energy: -145.798 Base-Backbone interact. energy: 0.453 local terms energy: -139.975284 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.835 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -562.021164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.021164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.237342 (E_RNA) where: Base-Base interactions energy: -424.619 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.007 local terms energy: -138.236364 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -524.240438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.240438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.933867 (E_RNA) where: Base-Base interactions energy: -391.964 where: short stacking energy: -144.191 Base-Backbone interact. energy: -0.719 local terms energy: -132.250689 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -40.654 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: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -328.648798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.648798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.305760 (E_RNA) where: Base-Base interactions energy: -239.732 where: short stacking energy: -87.665 Base-Backbone interact. energy: -0.761 local terms energy: -99.813215 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -24.106 Dist. restrs. and SS energy: 11.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -608.025858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.025858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.403784 (E_RNA) where: Base-Base interactions energy: -445.288 where: short stacking energy: -175.313 Base-Backbone interact. energy: -0.000 local terms energy: -163.115420 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -608.845203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.845203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.996009 (E_RNA) where: Base-Base interactions energy: -448.494 where: short stacking energy: -175.847 Base-Backbone interact. energy: -0.000 local terms energy: -160.501342 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -50.424 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: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -603.235546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.235546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.341516 (E_RNA) where: Base-Base interactions energy: -439.612 where: short stacking energy: -171.916 Base-Backbone interact. energy: -0.000 local terms energy: -163.822189 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -592.967650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.967650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.223510 (E_RNA) where: Base-Base interactions energy: -432.871 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.140 local terms energy: -160.211881 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -585.694174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.694174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.002976 (E_RNA) where: Base-Base interactions energy: -432.955 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.171 local terms energy: -152.876751 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -575.097638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.097638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.386817 (E_RNA) where: Base-Base interactions energy: -424.289 where: short stacking energy: -165.016 Base-Backbone interact. energy: -0.000 local terms energy: -151.633598 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -575.608616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.608616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.890513 (E_RNA) where: Base-Base interactions energy: -423.421 where: short stacking energy: -162.847 Base-Backbone interact. energy: -0.126 local terms energy: -152.343882 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -47.682 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: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -495.429695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.429695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.147892 (E_RNA) where: Base-Base interactions energy: -374.256 where: short stacking energy: -138.852 Base-Backbone interact. energy: -0.540 local terms energy: -121.523582 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -493.514928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.514928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.804273 (E_RNA) where: Base-Base interactions energy: -365.652 where: short stacking energy: -130.816 Base-Backbone interact. energy: 0.224 local terms energy: -128.376824 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -37.260 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: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -333.193016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.193016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.956038 (E_RNA) where: Base-Base interactions energy: -249.276 where: short stacking energy: -97.770 Base-Backbone interact. energy: 0.838 local terms energy: -97.518756 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -1.584 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: 12.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -614.533635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.533635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.557088 (E_RNA) where: Base-Base interactions energy: -449.846 where: short stacking energy: -174.637 Base-Backbone interact. energy: -0.042 local terms energy: -164.669573 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -615.290002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.290002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.444143 (E_RNA) where: Base-Base interactions energy: -452.159 where: short stacking energy: -172.496 Base-Backbone interact. energy: -0.156 local terms energy: -163.128613 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -604.379984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.379984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.396477 (E_RNA) where: Base-Base interactions energy: -441.928 where: short stacking energy: -170.420 Base-Backbone interact. energy: -0.005 local terms energy: -162.462626 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -606.713996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.713996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.949233 (E_RNA) where: Base-Base interactions energy: -446.980 where: short stacking energy: -173.409 Base-Backbone interact. energy: -0.001 local terms energy: -159.968190 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -590.354576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.354576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.648194 (E_RNA) where: Base-Base interactions energy: -440.472 where: short stacking energy: -170.831 Base-Backbone interact. energy: -0.001 local terms energy: -150.174682 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -577.853914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.853914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.368814 (E_RNA) where: Base-Base interactions energy: -427.875 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.125 local terms energy: -150.369231 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -578.200604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.200604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.547143 (E_RNA) where: Base-Base interactions energy: -420.632 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.160 local terms energy: -157.755741 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -532.001943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.001943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.679984 (E_RNA) where: Base-Base interactions energy: -393.728 where: short stacking energy: -149.877 Base-Backbone interact. energy: -0.904 local terms energy: -138.048155 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -39.999 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: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -505.186205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.186205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.493721 (E_RNA) where: Base-Base interactions energy: -373.636 where: short stacking energy: -140.777 Base-Backbone interact. energy: -0.211 local terms energy: -131.742151 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -339.221152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.221152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.478201 (E_RNA) where: Base-Base interactions energy: -258.916 where: short stacking energy: -98.783 Base-Backbone interact. energy: 0.825 local terms energy: -95.386883 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 14.257 (S_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: 162 Temperature: 0.900000 Total energy: -618.631060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.631060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.962114 (E_RNA) where: Base-Base interactions energy: -447.717 where: short stacking energy: -170.530 Base-Backbone interact. energy: -0.001 local terms energy: -171.244819 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -597.914574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.914574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.155894 (E_RNA) where: Base-Base interactions energy: -442.733 where: short stacking energy: -174.499 Base-Backbone interact. energy: -0.280 local terms energy: -155.143163 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -49.956 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: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -610.540826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.540826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.672688 (E_RNA) where: Base-Base interactions energy: -444.311 where: short stacking energy: -171.505 Base-Backbone interact. energy: -0.010 local terms energy: -166.351753 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -51.564 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: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -592.782051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.782051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.179084 (E_RNA) where: Base-Base interactions energy: -435.810 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.000 local terms energy: -157.368542 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -583.727141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.727141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.070594 (E_RNA) where: Base-Base interactions energy: -428.121 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.165 local terms energy: -155.784827 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -52.503 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: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -579.899548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.899548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.045134 (E_RNA) where: Base-Base interactions energy: -431.756 where: short stacking energy: -171.972 Base-Backbone interact. energy: -0.212 local terms energy: -148.077445 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -578.891140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.891140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.227574 (E_RNA) where: Base-Base interactions energy: -423.052 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.157 local terms energy: -156.018490 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -516.511411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.511411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.234607 (E_RNA) where: Base-Base interactions energy: -387.477 where: short stacking energy: -143.913 Base-Backbone interact. energy: 1.527 local terms energy: -131.284471 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -524.178202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.178202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.773453 (E_RNA) where: Base-Base interactions energy: -384.999 where: short stacking energy: -148.893 Base-Backbone interact. energy: -0.166 local terms energy: -142.891401 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.283 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -334.913361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.913361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.166073 (E_RNA) where: Base-Base interactions energy: -241.859 where: short stacking energy: -92.859 Base-Backbone interact. energy: -0.511 local terms energy: -104.796406 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 12.253 (S_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: 163 Temperature: 0.900000 Total energy: -607.469714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.469714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.703851 (E_RNA) where: Base-Base interactions energy: -439.183 where: short stacking energy: -178.111 Base-Backbone interact. energy: -0.042 local terms energy: -170.979064 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -53.115 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -602.298443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.298443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.440626 (E_RNA) where: Base-Base interactions energy: -443.619 where: short stacking energy: -174.554 Base-Backbone interact. energy: -0.002 local terms energy: -158.819833 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -49.909 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: 163 Temperature: 1.000000 Total energy: -593.200589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.200589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.279707 (E_RNA) where: Base-Base interactions energy: -438.622 where: short stacking energy: -168.587 Base-Backbone interact. energy: -0.002 local terms energy: -154.655931 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -592.596795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.596795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.862681 (E_RNA) where: Base-Base interactions energy: -437.863 where: short stacking energy: -171.818 Base-Backbone interact. energy: -0.049 local terms energy: -154.950410 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -594.304946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.304946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.454064 (E_RNA) where: Base-Base interactions energy: -430.552 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.156 local terms energy: -163.746448 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -569.491444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.491444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.780855 (E_RNA) where: Base-Base interactions energy: -420.069 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.002 local terms energy: -149.709829 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -569.900406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.900406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.344223 (E_RNA) where: Base-Base interactions energy: -412.106 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.004 local terms energy: -158.234941 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -518.407007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.407007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.537694 (E_RNA) where: Base-Base interactions energy: -376.517 where: short stacking energy: -134.943 Base-Backbone interact. energy: -0.092 local terms energy: -142.928098 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -530.486356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.486356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.134048 (E_RNA) where: Base-Base interactions energy: -392.722 where: short stacking energy: -151.730 Base-Backbone interact. energy: -0.840 local terms energy: -137.807172 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -303.210228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.210228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.028605 (E_RNA) where: Base-Base interactions energy: -214.575 where: short stacking energy: -80.820 Base-Backbone interact. energy: 1.544 local terms energy: -110.998162 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 20.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -611.807054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.807054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.098567 (E_RNA) where: Base-Base interactions energy: -449.795 where: short stacking energy: -175.358 Base-Backbone interact. energy: -0.020 local terms energy: -162.283320 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -609.841357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.841357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.245933 (E_RNA) where: Base-Base interactions energy: -444.121 where: short stacking energy: -175.634 Base-Backbone interact. energy: -0.162 local terms energy: -165.963090 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -606.526970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.526970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.687842 (E_RNA) where: Base-Base interactions energy: -440.588 where: short stacking energy: -170.790 Base-Backbone interact. energy: -0.001 local terms energy: -166.098076 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -51.197 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: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -591.167881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.167881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.357081 (E_RNA) where: Base-Base interactions energy: -436.839 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.002 local terms energy: -154.516416 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -576.544991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.544991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.845601 (E_RNA) where: Base-Base interactions energy: -428.112 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.700 local terms energy: -148.034483 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -46.468 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: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -574.230691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.230691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.021063 (E_RNA) where: Base-Base interactions energy: -409.516 where: short stacking energy: -157.595 Base-Backbone interact. energy: -0.298 local terms energy: -165.206713 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -567.364347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.364347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.638638 (E_RNA) where: Base-Base interactions energy: -417.383 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.058 local terms energy: -150.197784 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -47.649 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: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -518.380090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.380090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.061763 (E_RNA) where: Base-Base interactions energy: -373.445 where: short stacking energy: -137.241 Base-Backbone interact. energy: 0.205 local terms energy: -145.821309 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -38.905 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: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -505.268185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.268185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.777761 (E_RNA) where: Base-Base interactions energy: -377.342 where: short stacking energy: -144.369 Base-Backbone interact. energy: 4.369 local terms energy: -137.805337 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -339.982750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.982750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.062431 (E_RNA) where: Base-Base interactions energy: -253.390 where: short stacking energy: -98.905 Base-Backbone interact. energy: -0.036 local terms energy: -103.636206 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -19.908 Dist. restrs. and SS energy: 17.080 (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: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -615.852552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.852552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.051151 (E_RNA) where: Base-Base interactions energy: -445.719 where: short stacking energy: -172.636 Base-Backbone interact. energy: -0.002 local terms energy: -170.330840 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -608.019269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.019269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.078108 (E_RNA) where: Base-Base interactions energy: -445.190 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.000 local terms energy: -162.887978 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -600.445376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.445376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.895289 (E_RNA) where: Base-Base interactions energy: -439.240 where: short stacking energy: -171.125 Base-Backbone interact. energy: -0.216 local terms energy: -161.439387 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -585.182811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.182811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.350754 (E_RNA) where: Base-Base interactions energy: -432.530 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.006 local terms energy: -153.303999 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -581.998705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.998705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.060910 (E_RNA) where: Base-Base interactions energy: -427.427 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.159 local terms energy: -154.474119 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -48.713 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: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -585.621270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.621270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.846364 (E_RNA) where: Base-Base interactions energy: -429.971 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.007 local terms energy: -155.868873 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -570.506094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.506094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.998793 (E_RNA) where: Base-Base interactions energy: -419.033 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.575 local terms energy: -151.390438 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -50.016 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: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -523.083009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.083009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.548424 (E_RNA) where: Base-Base interactions energy: -390.145 where: short stacking energy: -153.146 Base-Backbone interact. energy: 0.338 local terms energy: -134.823654 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -502.977076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.977076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.213206 (E_RNA) where: Base-Base interactions energy: -372.016 where: short stacking energy: -143.214 Base-Backbone interact. energy: 0.121 local terms energy: -134.317846 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -320.296986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.296986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.973020 (E_RNA) where: Base-Base interactions energy: -237.203 where: short stacking energy: -91.988 Base-Backbone interact. energy: 2.918 local terms energy: -101.688262 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 15.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -613.844625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.844625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.876500 (E_RNA) where: Base-Base interactions energy: -445.614 where: short stacking energy: -174.195 Base-Backbone interact. energy: -0.005 local terms energy: -168.257200 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -610.418494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.418494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.577246 (E_RNA) where: Base-Base interactions energy: -442.643 where: short stacking energy: -171.884 Base-Backbone interact. energy: -0.002 local terms energy: -167.931969 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -53.097 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -597.529631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.529631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.580219 (E_RNA) where: Base-Base interactions energy: -442.133 where: short stacking energy: -171.874 Base-Backbone interact. energy: -0.005 local terms energy: -155.442220 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -595.163822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.163822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.633222 (E_RNA) where: Base-Base interactions energy: -438.623 where: short stacking energy: -171.069 Base-Backbone interact. energy: -0.001 local terms energy: -157.008725 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -590.052607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.052607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.460587 (E_RNA) where: Base-Base interactions energy: -433.804 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.007 local terms energy: -156.649595 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -571.191239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.191239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.396482 (E_RNA) where: Base-Base interactions energy: -437.759 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.001 local terms energy: -133.943668 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -527.897372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.897372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.480950 (E_RNA) where: Base-Base interactions energy: -409.470 where: short stacking energy: -156.522 Base-Backbone interact. energy: 1.324 local terms energy: -120.335316 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -40.870 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: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -563.429625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.429625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.134462 (E_RNA) where: Base-Base interactions energy: -426.320 where: short stacking energy: -166.651 Base-Backbone interact. energy: -0.123 local terms energy: -137.691725 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -512.050990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.050990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.858066 (E_RNA) where: Base-Base interactions energy: -384.626 where: short stacking energy: -143.207 Base-Backbone interact. energy: -1.010 local terms energy: -129.221771 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -326.546365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.546365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.672248 (E_RNA) where: Base-Base interactions energy: -241.596 where: short stacking energy: -93.626 Base-Backbone interact. energy: -0.641 local terms energy: -103.435035 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 19.126 (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: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -611.433539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.433539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.583059 (E_RNA) where: Base-Base interactions energy: -445.156 where: short stacking energy: -172.839 Base-Backbone interact. energy: -0.003 local terms energy: -166.424806 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -50.619 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: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -603.435731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.435731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.492109 (E_RNA) where: Base-Base interactions energy: -441.725 where: short stacking energy: -171.525 Base-Backbone interact. energy: -0.000 local terms energy: -161.766520 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -49.797 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: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -594.012565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.012565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.093569 (E_RNA) where: Base-Base interactions energy: -437.848 where: short stacking energy: -169.571 Base-Backbone interact. energy: -0.005 local terms energy: -156.241239 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -46.376 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: 167 Temperature: 1.050000 Total energy: -586.498011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.498011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.691892 (E_RNA) where: Base-Base interactions energy: -433.044 where: short stacking energy: -168.178 Base-Backbone interact. energy: -0.330 local terms energy: -153.317785 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -48.207 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: 167 Temperature: 1.100000 Total energy: -586.797554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.797554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.136960 (E_RNA) where: Base-Base interactions energy: -434.597 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.157 local terms energy: -152.383375 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -578.056872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.056872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.690331 (E_RNA) where: Base-Base interactions energy: -430.562 where: short stacking energy: -173.582 Base-Backbone interact. energy: -0.002 local terms energy: -148.126395 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -48.444 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: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -536.438786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.438786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.811494 (E_RNA) where: Base-Base interactions energy: -406.137 where: short stacking energy: -152.367 Base-Backbone interact. energy: 3.168 local terms energy: -133.842492 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -502.453379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.453379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.093660 (E_RNA) where: Base-Base interactions energy: -365.166 where: short stacking energy: -139.568 Base-Backbone interact. energy: 0.504 local terms energy: -138.432499 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -574.707506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.707506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.359957 (E_RNA) where: Base-Base interactions energy: -431.689 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.001 local terms energy: -143.825555 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -337.995388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.995388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.378296 (E_RNA) where: Base-Base interactions energy: -242.164 where: short stacking energy: -99.363 Base-Backbone interact. energy: -0.042 local terms energy: -118.171505 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 22.383 (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: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -609.543406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.543406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.909723 (E_RNA) where: Base-Base interactions energy: -434.451 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.001 local terms energy: -175.457049 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -601.859456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.859456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.007020 (E_RNA) where: Base-Base interactions energy: -438.333 where: short stacking energy: -175.804 Base-Backbone interact. energy: -0.002 local terms energy: -164.114341 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -598.500196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.500196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.968505 (E_RNA) where: Base-Base interactions energy: -446.682 where: short stacking energy: -177.774 Base-Backbone interact. energy: -0.001 local terms energy: -152.285049 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -51.191 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: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -595.937566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.937566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.057926 (E_RNA) where: Base-Base interactions energy: -429.981 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.157 local terms energy: -165.920168 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -581.247207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.247207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.733661 (E_RNA) where: Base-Base interactions energy: -425.354 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.002 local terms energy: -156.378355 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -576.238775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.238775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.476868 (E_RNA) where: Base-Base interactions energy: -431.479 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.001 local terms energy: -144.996767 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -535.009459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.009459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.358322 (E_RNA) where: Base-Base interactions energy: -400.408 where: short stacking energy: -144.264 Base-Backbone interact. energy: 1.800 local terms energy: -136.750938 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -516.708887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.708887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.059910 (E_RNA) where: Base-Base interactions energy: -390.460 where: short stacking energy: -148.213 Base-Backbone interact. energy: 2.301 local terms energy: -128.900686 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -554.688354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.688354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.005047 (E_RNA) where: Base-Base interactions energy: -402.759 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.413 local terms energy: -151.888509 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.317 (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: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -339.074362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.074362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.837558 (E_RNA) where: Base-Base interactions energy: -258.549 where: short stacking energy: -98.078 Base-Backbone interact. energy: 7.254 local terms energy: -100.542112 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 12.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -613.194015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.194015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.324754 (E_RNA) where: Base-Base interactions energy: -441.115 where: short stacking energy: -171.965 Base-Backbone interact. energy: -0.001 local terms energy: -172.208919 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -51.587 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: 169 Temperature: 0.950000 Total energy: -601.907590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.907590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.077171 (E_RNA) where: Base-Base interactions energy: -438.131 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.003 local terms energy: -163.942727 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -51.624 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: 169 Temperature: 1.000000 Total energy: -601.126685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.126685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.264908 (E_RNA) where: Base-Base interactions energy: -441.028 where: short stacking energy: -171.247 Base-Backbone interact. energy: -0.300 local terms energy: -160.154178 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -583.285121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.285121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.909715 (E_RNA) where: Base-Base interactions energy: -429.963 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.004 local terms energy: -153.943173 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -50.390 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: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -588.300089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.300089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.732067 (E_RNA) where: Base-Base interactions energy: -430.086 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.007 local terms energy: -158.639030 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -50.692 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: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -577.343037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.343037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.647855 (E_RNA) where: Base-Base interactions energy: -421.756 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.003 local terms energy: -155.888241 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -519.756039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.756039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.534144 (E_RNA) where: Base-Base interactions energy: -389.245 where: short stacking energy: -146.756 Base-Backbone interact. energy: -0.992 local terms energy: -130.431370 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -554.218745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.218745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.490256 (E_RNA) where: Base-Base interactions energy: -416.555 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.218 local terms energy: -137.717690 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -47.202 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: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -510.708724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.708724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.839111 (E_RNA) where: Base-Base interactions energy: -376.161 where: short stacking energy: -143.878 Base-Backbone interact. energy: -0.992 local terms energy: -135.685609 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -441.402431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.402431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.131593 (E_RNA) where: Base-Base interactions energy: -318.582 where: short stacking energy: -124.782 Base-Backbone interact. energy: -0.528 local terms energy: -128.021781 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -607.927771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.927771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.204531 (E_RNA) where: Base-Base interactions energy: -447.340 where: short stacking energy: -176.824 Base-Backbone interact. energy: -0.241 local terms energy: -160.623221 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -602.134773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.134773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.290529 (E_RNA) where: Base-Base interactions energy: -440.145 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.239 local terms energy: -161.907007 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -50.694 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: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -599.282813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.282813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.394877 (E_RNA) where: Base-Base interactions energy: -444.339 where: short stacking energy: -173.282 Base-Backbone interact. energy: -0.006 local terms energy: -155.049785 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -588.049260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.049260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.215282 (E_RNA) where: Base-Base interactions energy: -432.360 where: short stacking energy: -170.470 Base-Backbone interact. energy: -0.000 local terms energy: -155.854936 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -49.412 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: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -582.527369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.527369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.799857 (E_RNA) where: Base-Base interactions energy: -431.129 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.001 local terms energy: -151.669580 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -50.390 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: 170 Temperature: 1.150000 Total energy: -577.308226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.308226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.644895 (E_RNA) where: Base-Base interactions energy: -426.266 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.415 local terms energy: -150.964247 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -558.605761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.605761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.414663 (E_RNA) where: Base-Base interactions energy: -424.514 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.001 local terms energy: -134.899777 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -518.052246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.052246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.607519 (E_RNA) where: Base-Base interactions energy: -401.198 where: short stacking energy: -146.322 Base-Backbone interact. energy: -0.032 local terms energy: -117.377143 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -496.418637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.418637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.374154 (E_RNA) where: Base-Base interactions energy: -372.454 where: short stacking energy: -132.815 Base-Backbone interact. energy: 3.563 local terms energy: -128.483857 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -460.744705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.744705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.496785 (E_RNA) where: Base-Base interactions energy: -353.979 where: short stacking energy: -130.000 Base-Backbone interact. energy: -0.987 local terms energy: -108.530865 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -614.953900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.953900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.069962 (E_RNA) where: Base-Base interactions energy: -447.969 where: short stacking energy: -174.823 Base-Backbone interact. energy: -0.167 local terms energy: -166.934377 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -51.581 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: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -604.933243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.933243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.468710 (E_RNA) where: Base-Base interactions energy: -439.567 where: short stacking energy: -175.226 Base-Backbone interact. energy: -0.004 local terms energy: -165.898542 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -50.551 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: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -592.169157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.169157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.406202 (E_RNA) where: Base-Base interactions energy: -442.967 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.004 local terms energy: -149.435273 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -589.251155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.251155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.350515 (E_RNA) where: Base-Base interactions energy: -434.284 where: short stacking energy: -170.096 Base-Backbone interact. energy: -0.006 local terms energy: -155.443341 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -597.833409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.833409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.274892 (E_RNA) where: Base-Base interactions energy: -433.298 where: short stacking energy: -168.428 Base-Backbone interact. energy: -0.214 local terms energy: -164.762254 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -588.405534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.405534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.691882 (E_RNA) where: Base-Base interactions energy: -428.979 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.001 local terms energy: -159.712249 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -48.588 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: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -572.293932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.293932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.561505 (E_RNA) where: Base-Base interactions energy: -422.696 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.004 local terms energy: -149.861775 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -533.794232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.794232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.562593 (E_RNA) where: Base-Base interactions energy: -398.506 where: short stacking energy: -149.066 Base-Backbone interact. energy: -0.191 local terms energy: -135.865895 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -499.852584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.852584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.597484 (E_RNA) where: Base-Base interactions energy: -374.457 where: short stacking energy: -143.165 Base-Backbone interact. energy: 2.149 local terms energy: -128.289906 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -462.044574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.044574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.372250 (E_RNA) where: Base-Base interactions energy: -355.131 where: short stacking energy: -127.298 Base-Backbone interact. energy: -1.355 local terms energy: -110.886116 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -603.454782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.454782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.584333 (E_RNA) where: Base-Base interactions energy: -435.746 where: short stacking energy: -169.976 Base-Backbone interact. energy: -0.000 local terms energy: -167.837739 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -51.044 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: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -606.662758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.662758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.937943 (E_RNA) where: Base-Base interactions energy: -449.119 where: short stacking energy: -174.586 Base-Backbone interact. energy: -0.042 local terms energy: -157.776915 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -48.349 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: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -592.826959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.826959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.155910 (E_RNA) where: Base-Base interactions energy: -434.876 where: short stacking energy: -169.074 Base-Backbone interact. energy: -0.044 local terms energy: -159.021249 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -591.407101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.407101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.703094 (E_RNA) where: Base-Base interactions energy: -435.369 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.003 local terms energy: -156.331000 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -50.040 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: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -579.097324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.097324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.396038 (E_RNA) where: Base-Base interactions energy: -426.913 where: short stacking energy: -169.333 Base-Backbone interact. energy: -0.108 local terms energy: -152.375536 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -582.704737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.704737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.866407 (E_RNA) where: Base-Base interactions energy: -427.524 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.280 local terms energy: -155.063035 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -577.597468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.597468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.750641 (E_RNA) where: Base-Base interactions energy: -424.018 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.046 local terms energy: -153.686493 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -507.289354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.289354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.164906 (E_RNA) where: Base-Base interactions energy: -383.296 where: short stacking energy: -141.805 Base-Backbone interact. energy: 0.251 local terms energy: -125.120309 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -39.672 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: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -493.626282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.626282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.211233 (E_RNA) where: Base-Base interactions energy: -380.042 where: short stacking energy: -137.066 Base-Backbone interact. energy: 0.879 local terms energy: -115.048102 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -471.515830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.515830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.241814 (E_RNA) where: Base-Base interactions energy: -367.267 where: short stacking energy: -134.572 Base-Backbone interact. energy: 3.536 local terms energy: -108.510737 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -617.625501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.625501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.757144 (E_RNA) where: Base-Base interactions energy: -444.115 where: short stacking energy: -172.833 Base-Backbone interact. energy: -0.000 local terms energy: -173.641511 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -47.782 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: 173 Temperature: 0.950000 Total energy: -602.844396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.844396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.030402 (E_RNA) where: Base-Base interactions energy: -446.791 where: short stacking energy: -173.792 Base-Backbone interact. energy: -0.007 local terms energy: -156.232501 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -49.542 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: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -607.611151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.611151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.263657 (E_RNA) where: Base-Base interactions energy: -446.647 where: short stacking energy: -172.320 Base-Backbone interact. energy: -0.002 local terms energy: -161.872978 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -52.726 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -586.566730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.566730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.635917 (E_RNA) where: Base-Base interactions energy: -431.547 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.042 local terms energy: -155.411301 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -569.242355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.242355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.449867 (E_RNA) where: Base-Base interactions energy: -422.550 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.011 local terms energy: -146.889067 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -46.100 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: 173 Temperature: 1.150000 Total energy: -584.257663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.257663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.434892 (E_RNA) where: Base-Base interactions energy: -432.067 where: short stacking energy: -167.304 Base-Backbone interact. energy: -0.002 local terms energy: -152.366064 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -569.837916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.837916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.216660 (E_RNA) where: Base-Base interactions energy: -421.037 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.001 local terms energy: -149.404961 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -493.071022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.071022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.565812 (E_RNA) where: Base-Base interactions energy: -374.789 where: short stacking energy: -143.220 Base-Backbone interact. energy: 1.909 local terms energy: -120.685921 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -485.976586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.976586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.787962 (E_RNA) where: Base-Base interactions energy: -366.405 where: short stacking energy: -130.945 Base-Backbone interact. energy: -0.535 local terms energy: -119.848265 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -37.939 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: 173 Temperature: 1.350000 Total energy: -497.642229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.642229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.422868 (E_RNA) where: Base-Base interactions energy: -376.084 where: short stacking energy: -140.155 Base-Backbone interact. energy: -0.187 local terms energy: -122.151791 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -10.600 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -606.192980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.192980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.536879 (E_RNA) where: Base-Base interactions energy: -450.368 where: short stacking energy: -175.562 Base-Backbone interact. energy: -0.280 local terms energy: -155.888983 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -598.080626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.080626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.351867 (E_RNA) where: Base-Base interactions energy: -434.570 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.000 local terms energy: -163.781142 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -601.319591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.319591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.472345 (E_RNA) where: Base-Base interactions energy: -438.532 where: short stacking energy: -172.433 Base-Backbone interact. energy: -0.003 local terms energy: -162.937510 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -586.433269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.433269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.865825 (E_RNA) where: Base-Base interactions energy: -428.833 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.006 local terms energy: -158.027606 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -48.221 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: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -570.411509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.411509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.817964 (E_RNA) where: Base-Base interactions energy: -420.778 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.008 local terms energy: -150.488925 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -584.158971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.158971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.662315 (E_RNA) where: Base-Base interactions energy: -429.065 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.001 local terms energy: -155.596941 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -576.972177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.972177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.392633 (E_RNA) where: Base-Base interactions energy: -428.253 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.001 local terms energy: -149.757609 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.420 (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: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -509.473795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.473795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.696494 (E_RNA) where: Base-Base interactions energy: -382.937 where: short stacking energy: -142.714 Base-Backbone interact. energy: 5.017 local terms energy: -131.776620 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -40.463 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: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -479.417093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.417093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.012358 (E_RNA) where: Base-Base interactions energy: -345.711 where: short stacking energy: -134.241 Base-Backbone interact. energy: 4.023 local terms energy: -141.324644 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 3.595 (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: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -523.670307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.670307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.723639 (E_RNA) where: Base-Base interactions energy: -393.521 where: short stacking energy: -148.731 Base-Backbone interact. energy: 0.177 local terms energy: -131.379956 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -615.378508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.378508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.400091 (E_RNA) where: Base-Base interactions energy: -447.748 where: short stacking energy: -172.914 Base-Backbone interact. energy: -0.001 local terms energy: -167.651068 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -52.939 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: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -601.201592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.201592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.427508 (E_RNA) where: Base-Base interactions energy: -430.889 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.042 local terms energy: -170.497133 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -609.521170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.521170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.700664 (E_RNA) where: Base-Base interactions energy: -446.498 where: short stacking energy: -176.364 Base-Backbone interact. energy: -0.003 local terms energy: -163.398031 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -591.051651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.051651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.176840 (E_RNA) where: Base-Base interactions energy: -438.847 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.001 local terms energy: -152.787265 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -578.796511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.796511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.012819 (E_RNA) where: Base-Base interactions energy: -419.255 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.006 local terms energy: -159.751474 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -572.390251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.390251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.533776 (E_RNA) where: Base-Base interactions energy: -432.382 where: short stacking energy: -160.815 Base-Backbone interact. energy: 0.519 local terms energy: -140.670493 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -575.535759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.535759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.972482 (E_RNA) where: Base-Base interactions energy: -420.595 where: short stacking energy: -162.492 Base-Backbone interact. energy: -0.006 local terms energy: -155.370898 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -49.366 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: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -501.552470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.552470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.508608 (E_RNA) where: Base-Base interactions energy: -374.973 where: short stacking energy: -128.446 Base-Backbone interact. energy: 1.009 local terms energy: -128.544472 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -513.624813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.624813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.046967 (E_RNA) where: Base-Base interactions energy: -390.355 where: short stacking energy: -147.278 Base-Backbone interact. energy: 1.513 local terms energy: -125.205264 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -36.955 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: 175 Temperature: 1.350000 Total energy: -489.554401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.554401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.214683 (E_RNA) where: Base-Base interactions energy: -353.626 where: short stacking energy: -134.608 Base-Backbone interact. energy: -0.600 local terms energy: -137.988918 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 2.660 (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: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -619.157667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.157667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.221471 (E_RNA) where: Base-Base interactions energy: -444.217 where: short stacking energy: -170.816 Base-Backbone interact. energy: -0.043 local terms energy: -174.961034 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -51.735 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: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -598.130882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.130882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.347896 (E_RNA) where: Base-Base interactions energy: -441.042 where: short stacking energy: -168.932 Base-Backbone interact. energy: -0.125 local terms energy: -157.180646 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -588.715405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.715405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.046050 (E_RNA) where: Base-Base interactions energy: -429.155 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.124 local terms energy: -162.001614 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -594.368705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.368705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.536271 (E_RNA) where: Base-Base interactions energy: -431.825 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.041 local terms energy: -165.302885 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.632 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -576.886048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.886048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.977681 (E_RNA) where: Base-Base interactions energy: -424.168 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.007 local terms energy: -152.802136 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -49.066 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: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -575.472779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.472779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.900152 (E_RNA) where: Base-Base interactions energy: -423.481 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.004 local terms energy: -152.481716 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -573.533832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.533832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.656667 (E_RNA) where: Base-Base interactions energy: -433.947 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.005 local terms energy: -139.704560 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -509.992385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.992385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.159893 (E_RNA) where: Base-Base interactions energy: -384.426 where: short stacking energy: -137.466 Base-Backbone interact. energy: 1.622 local terms energy: -128.355920 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -485.293867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.293867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.797702 (E_RNA) where: Base-Base interactions energy: -371.678 where: short stacking energy: -139.280 Base-Backbone interact. energy: -0.089 local terms energy: -115.030597 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -493.866887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.866887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.707155 (E_RNA) where: Base-Base interactions energy: -367.479 where: short stacking energy: -135.403 Base-Backbone interact. energy: 0.830 local terms energy: -128.057576 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -619.392477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.392477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.659347 (E_RNA) where: Base-Base interactions energy: -450.694 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.000 local terms energy: -168.965490 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -606.610753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.610753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.756874 (E_RNA) where: Base-Base interactions energy: -446.324 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.158 local terms energy: -165.828661 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.553 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -601.743782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.743782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.943212 (E_RNA) where: Base-Base interactions energy: -445.872 where: short stacking energy: -175.761 Base-Backbone interact. energy: -0.002 local terms energy: -156.069467 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -49.447 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: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -587.270918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.270918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.414108 (E_RNA) where: Base-Base interactions energy: -426.819 where: short stacking energy: -162.504 Base-Backbone interact. energy: -0.002 local terms energy: -160.592140 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -585.536211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.536211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.787258 (E_RNA) where: Base-Base interactions energy: -428.684 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.004 local terms energy: -157.099621 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -50.377 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: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -567.099920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.099920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.683539 (E_RNA) where: Base-Base interactions energy: -424.243 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.041 local terms energy: -144.184290 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -571.010209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.010209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.175342 (E_RNA) where: Base-Base interactions energy: -425.923 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.526 local terms energy: -144.726465 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -492.426926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.426926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.256543 (E_RNA) where: Base-Base interactions energy: -367.188 where: short stacking energy: -132.709 Base-Backbone interact. energy: 0.055 local terms energy: -127.122822 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -514.255295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.255295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.140021 (E_RNA) where: Base-Base interactions energy: -385.085 where: short stacking energy: -142.055 Base-Backbone interact. energy: -0.656 local terms energy: -130.398327 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -494.731730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.731730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.358315 (E_RNA) where: Base-Base interactions energy: -362.525 where: short stacking energy: -133.497 Base-Backbone interact. energy: 2.875 local terms energy: -135.707852 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -42.262 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: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -611.506532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.506532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.686642 (E_RNA) where: Base-Base interactions energy: -444.126 where: short stacking energy: -173.501 Base-Backbone interact. energy: -0.002 local terms energy: -167.559190 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -606.546139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.546139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.691115 (E_RNA) where: Base-Base interactions energy: -442.731 where: short stacking energy: -172.686 Base-Backbone interact. energy: -0.005 local terms energy: -166.300265 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -607.877119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.877119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.973796 (E_RNA) where: Base-Base interactions energy: -445.890 where: short stacking energy: -173.266 Base-Backbone interact. energy: -0.000 local terms energy: -162.083584 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -594.246093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.246093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.419930 (E_RNA) where: Base-Base interactions energy: -437.778 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.004 local terms energy: -156.638240 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -595.889547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.889547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.261278 (E_RNA) where: Base-Base interactions energy: -438.512 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.000 local terms energy: -158.727682 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -574.365674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.365674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.486743 (E_RNA) where: Base-Base interactions energy: -423.533 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.242 local terms energy: -150.711755 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -575.445672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.445672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.073839 (E_RNA) where: Base-Base interactions energy: -413.217 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.001 local terms energy: -162.855711 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -505.607778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.607778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.626779 (E_RNA) where: Base-Base interactions energy: -375.529 where: short stacking energy: -141.582 Base-Backbone interact. energy: -0.040 local terms energy: -132.057153 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -39.559 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: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -506.927088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.927088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.214778 (E_RNA) where: Base-Base interactions energy: -378.390 where: short stacking energy: -139.186 Base-Backbone interact. energy: -0.269 local terms energy: -128.555880 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -481.170985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.170985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.617382 (E_RNA) where: Base-Base interactions energy: -376.096 where: short stacking energy: -147.486 Base-Backbone interact. energy: 1.916 local terms energy: -109.437075 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -12.325 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -609.718133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.718133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.867312 (E_RNA) where: Base-Base interactions energy: -451.509 where: short stacking energy: -175.099 Base-Backbone interact. energy: -0.000 local terms energy: -158.357987 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -49.302 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: 179 Temperature: 0.950000 Total energy: -609.277075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.277075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.596836 (E_RNA) where: Base-Base interactions energy: -448.062 where: short stacking energy: -174.053 Base-Backbone interact. energy: 0.107 local terms energy: -161.642197 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -50.457 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: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -596.485400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.485400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.753625 (E_RNA) where: Base-Base interactions energy: -433.624 where: short stacking energy: -166.146 Base-Backbone interact. energy: -0.140 local terms energy: -162.989234 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -594.271791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.271791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.809891 (E_RNA) where: Base-Base interactions energy: -428.990 where: short stacking energy: -171.859 Base-Backbone interact. energy: -0.045 local terms energy: -165.774434 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -52.171 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: 179 Temperature: 1.100000 Total energy: -583.502350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.502350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.022543 (E_RNA) where: Base-Base interactions energy: -427.373 where: short stacking energy: -167.774 Base-Backbone interact. energy: -0.165 local terms energy: -157.160948 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -571.758277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.758277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.018312 (E_RNA) where: Base-Base interactions energy: -422.061 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.002 local terms energy: -149.955369 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -571.576192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.099399 (E_RNA) where: Base-Base interactions energy: -418.270 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.342 local terms energy: -153.487484 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -517.823261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.823261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.635103 (E_RNA) where: Base-Base interactions energy: -385.133 where: short stacking energy: -141.385 Base-Backbone interact. energy: -0.501 local terms energy: -133.000828 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -38.124 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: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -495.927085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.927085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.419271 (E_RNA) where: Base-Base interactions energy: -372.005 where: short stacking energy: -127.902 Base-Backbone interact. energy: 5.134 local terms energy: -129.548335 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -38.245 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: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -492.179943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.179943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.845917 (E_RNA) where: Base-Base interactions energy: -361.294 where: short stacking energy: -128.778 Base-Backbone interact. energy: 0.276 local terms energy: -131.827454 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -38.470 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: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -618.597424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.597424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.782790 (E_RNA) where: Base-Base interactions energy: -445.078 where: short stacking energy: -176.835 Base-Backbone interact. energy: -0.085 local terms energy: -173.620411 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -52.384 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: 180 Temperature: 0.950000 Total energy: -596.918749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.918749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.267813 (E_RNA) where: Base-Base interactions energy: -436.623 where: short stacking energy: -170.734 Base-Backbone interact. energy: -0.007 local terms energy: -160.812652 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -598.067244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.067244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.417404 (E_RNA) where: Base-Base interactions energy: -437.832 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.653 local terms energy: -160.249244 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -595.831383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.831383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.254839 (E_RNA) where: Base-Base interactions energy: -440.695 where: short stacking energy: -173.666 Base-Backbone interact. energy: -0.157 local terms energy: -155.402897 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -587.594433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.594433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.699108 (E_RNA) where: Base-Base interactions energy: -434.858 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.000 local terms energy: -152.841167 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -574.026602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.026602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.569847 (E_RNA) where: Base-Base interactions energy: -420.059 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.001 local terms energy: -154.919693 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -570.069171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.069171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.414557 (E_RNA) where: Base-Base interactions energy: -418.556 where: short stacking energy: -159.423 Base-Backbone interact. energy: 1.238 local terms energy: -153.097388 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -51.020 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: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -517.260643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.260643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.644556 (E_RNA) where: Base-Base interactions energy: -394.276 where: short stacking energy: -146.857 Base-Backbone interact. energy: -0.371 local terms energy: -122.997533 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -40.394 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: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -496.997335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.997335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.949238 (E_RNA) where: Base-Base interactions energy: -369.200 where: short stacking energy: -142.342 Base-Backbone interact. energy: 1.890 local terms energy: -131.638695 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -498.062261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.062261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.000545 (E_RNA) where: Base-Base interactions energy: -372.955 where: short stacking energy: -136.575 Base-Backbone interact. energy: 4.734 local terms energy: -130.780127 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -38.503 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: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -607.870231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.870231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.093068 (E_RNA) where: Base-Base interactions energy: -449.861 where: short stacking energy: -172.921 Base-Backbone interact. energy: -0.001 local terms energy: -158.230559 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -49.829 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: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -603.616141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.616141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.662161 (E_RNA) where: Base-Base interactions energy: -446.554 where: short stacking energy: -174.585 Base-Backbone interact. energy: -0.002 local terms energy: -157.106736 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -52.550 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -593.546989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.546989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.009402 (E_RNA) where: Base-Base interactions energy: -425.675 where: short stacking energy: -168.130 Base-Backbone interact. energy: -0.002 local terms energy: -168.331843 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -590.287033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.287033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.512792 (E_RNA) where: Base-Base interactions energy: -432.381 where: short stacking energy: -170.664 Base-Backbone interact. energy: -0.002 local terms energy: -158.129848 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -595.812600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.812600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.973258 (E_RNA) where: Base-Base interactions energy: -434.920 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.001 local terms energy: -161.051840 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -52.201 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: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -579.852569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.852569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.112156 (E_RNA) where: Base-Base interactions energy: -431.364 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.008 local terms energy: -148.783050 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -572.497897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.497897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.820889 (E_RNA) where: Base-Base interactions energy: -425.209 where: short stacking energy: -168.326 Base-Backbone interact. energy: -0.428 local terms energy: -147.184275 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -48.387 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: 181 Temperature: 1.250000 Total energy: -511.158515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.158515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.632820 (E_RNA) where: Base-Base interactions energy: -381.423 where: short stacking energy: -144.735 Base-Backbone interact. energy: 1.543 local terms energy: -133.753136 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 2.474 (S_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: 181 Temperature: 1.300000 Total energy: -510.713758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.713758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.123914 (E_RNA) where: Base-Base interactions energy: -386.129 where: short stacking energy: -141.418 Base-Backbone interact. energy: -0.681 local terms energy: -124.314787 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -490.087575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.087575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.617454 (E_RNA) where: Base-Base interactions energy: -365.710 where: short stacking energy: -123.827 Base-Backbone interact. energy: -0.541 local terms energy: -124.366224 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -613.115465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.115465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.409321 (E_RNA) where: Base-Base interactions energy: -445.364 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.001 local terms energy: -168.044134 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -600.125405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.125405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.384439 (E_RNA) where: Base-Base interactions energy: -433.563 where: short stacking energy: -169.567 Base-Backbone interact. energy: -0.003 local terms energy: -166.819180 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -598.043126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.043126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.156258 (E_RNA) where: Base-Base interactions energy: -435.751 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.043 local terms energy: -162.362797 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -48.435 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: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -585.718738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.718738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.087377 (E_RNA) where: Base-Base interactions energy: -439.578 where: short stacking energy: -169.726 Base-Backbone interact. energy: -0.003 local terms energy: -147.213611 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -574.620706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.620706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.262306 (E_RNA) where: Base-Base interactions energy: -424.286 where: short stacking energy: -171.014 Base-Backbone interact. energy: -0.004 local terms energy: -151.332769 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -577.897155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.897155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.070826 (E_RNA) where: Base-Base interactions energy: -419.113 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.013 local terms energy: -158.945148 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -52.282 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: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -568.788434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.788434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.792001 (E_RNA) where: Base-Base interactions energy: -413.127 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.076 local terms energy: -156.981263 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -507.178232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.178232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.448934 (E_RNA) where: Base-Base interactions energy: -376.999 where: short stacking energy: -143.360 Base-Backbone interact. energy: -0.064 local terms energy: -131.385362 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -488.459345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.459345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.188534 (E_RNA) where: Base-Base interactions energy: -366.409 where: short stacking energy: -138.730 Base-Backbone interact. energy: -0.935 local terms energy: -123.844238 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -498.816104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.816104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.311070 (E_RNA) where: Base-Base interactions energy: -364.397 where: short stacking energy: -134.111 Base-Backbone interact. energy: -1.382 local terms energy: -133.532788 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -608.604627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.604627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.004788 (E_RNA) where: Base-Base interactions energy: -446.876 where: short stacking energy: -176.616 Base-Backbone interact. energy: -0.041 local terms energy: -162.087444 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -51.497 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: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -605.886044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.886044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.908446 (E_RNA) where: Base-Base interactions energy: -446.977 where: short stacking energy: -170.897 Base-Backbone interact. energy: -0.002 local terms energy: -158.929682 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -51.268 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: 183 Temperature: 1.000000 Total energy: -591.689102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.689102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.818633 (E_RNA) where: Base-Base interactions energy: -435.447 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.002 local terms energy: -157.227005 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -595.611290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.611290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.744109 (E_RNA) where: Base-Base interactions energy: -438.900 where: short stacking energy: -173.796 Base-Backbone interact. energy: 0.392 local terms energy: -157.235984 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -579.699474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.699474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.948676 (E_RNA) where: Base-Base interactions energy: -418.655 where: short stacking energy: -157.633 Base-Backbone interact. energy: -0.303 local terms energy: -160.990123 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -50.388 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: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -567.374043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.374043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.909431 (E_RNA) where: Base-Base interactions energy: -419.516 where: short stacking energy: -160.678 Base-Backbone interact. energy: -0.026 local terms energy: -148.367747 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -48.435 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: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -571.953337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.953337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.190018 (E_RNA) where: Base-Base interactions energy: -412.652 where: short stacking energy: -153.577 Base-Backbone interact. energy: -0.632 local terms energy: -158.905837 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -48.171 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: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -504.610482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.610482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.210250 (E_RNA) where: Base-Base interactions energy: -372.919 where: short stacking energy: -140.710 Base-Backbone interact. energy: -0.587 local terms energy: -135.703963 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -468.272088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.272088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.164575 (E_RNA) where: Base-Base interactions energy: -355.364 where: short stacking energy: -127.060 Base-Backbone interact. energy: -0.049 local terms energy: -113.750658 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -35.969 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: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -500.962981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.962981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.275167 (E_RNA) where: Base-Base interactions energy: -374.387 where: short stacking energy: -141.891 Base-Backbone interact. energy: 1.184 local terms energy: -132.072359 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 4.312 (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: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -614.514294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.514294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.722321 (E_RNA) where: Base-Base interactions energy: -444.775 where: short stacking energy: -173.720 Base-Backbone interact. energy: -0.001 local terms energy: -169.946218 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -601.672479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.672479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.000786 (E_RNA) where: Base-Base interactions energy: -437.065 where: short stacking energy: -172.102 Base-Backbone interact. energy: -0.000 local terms energy: -164.935555 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -592.304962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.304962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.639712 (E_RNA) where: Base-Base interactions energy: -440.161 where: short stacking energy: -169.816 Base-Backbone interact. energy: -0.002 local terms energy: -152.477118 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -49.346 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: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -589.604772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.604772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.865380 (E_RNA) where: Base-Base interactions energy: -434.174 where: short stacking energy: -173.057 Base-Backbone interact. energy: -0.003 local terms energy: -155.688494 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -589.793347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.793347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.212903 (E_RNA) where: Base-Base interactions energy: -428.873 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.084 local terms energy: -161.255514 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -50.154 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: 184 Temperature: 1.150000 Total energy: -571.037250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.037250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.350926 (E_RNA) where: Base-Base interactions energy: -424.513 where: short stacking energy: -162.492 Base-Backbone interact. energy: 0.629 local terms energy: -147.466321 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -561.422263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.422263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.562528 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.004 local terms energy: -143.511334 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -496.135498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.135498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.902323 (E_RNA) where: Base-Base interactions energy: -378.785 where: short stacking energy: -144.940 Base-Backbone interact. energy: 1.058 local terms energy: -121.175539 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 2.767 (S_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: 184 Temperature: 1.300000 Total energy: -512.766543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.766543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.370841 (E_RNA) where: Base-Base interactions energy: -369.912 where: short stacking energy: -146.527 Base-Backbone interact. energy: 0.391 local terms energy: -144.849799 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -41.524 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: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -477.768671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.768671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.741139 (E_RNA) where: Base-Base interactions energy: -355.564 where: short stacking energy: -123.279 Base-Backbone interact. energy: 0.550 local terms energy: -124.727079 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 1.972 (S_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: 185 Temperature: 0.900000 Total energy: -608.152164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.152164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.430347 (E_RNA) where: Base-Base interactions energy: -437.881 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.001 local terms energy: -170.548156 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -590.602771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.602771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.937276 (E_RNA) where: Base-Base interactions energy: -439.150 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.003 local terms energy: -151.784237 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -595.381900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.381900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.485582 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.005 local terms energy: -163.035620 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -49.572 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: 185 Temperature: 1.050000 Total energy: -587.015561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.015561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.318153 (E_RNA) where: Base-Base interactions energy: -433.015 where: short stacking energy: -162.191 Base-Backbone interact. energy: -0.005 local terms energy: -154.544777 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -594.930859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.930859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.333785 (E_RNA) where: Base-Base interactions energy: -433.036 where: short stacking energy: -172.475 Base-Backbone interact. energy: -0.123 local terms energy: -162.174702 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -570.616818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.616818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.109662 (E_RNA) where: Base-Base interactions energy: -427.445 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.003 local terms energy: -144.113697 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -566.655869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.655869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.151762 (E_RNA) where: Base-Base interactions energy: -414.804 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.044 local terms energy: -152.303454 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -50.373 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: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -512.814539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.814539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.486600 (E_RNA) where: Base-Base interactions energy: -397.750 where: short stacking energy: -153.219 Base-Backbone interact. energy: 2.354 local terms energy: -118.090904 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -492.643667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.643667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.041085 (E_RNA) where: Base-Base interactions energy: -385.941 where: short stacking energy: -142.879 Base-Backbone interact. energy: -0.460 local terms energy: -110.640876 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -7.200 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 4.397 (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: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -476.344503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.344503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.411602 (E_RNA) where: Base-Base interactions energy: -351.606 where: short stacking energy: -131.592 Base-Backbone interact. energy: -0.231 local terms energy: -126.574811 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 2.067 (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: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -614.886034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.886034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.007512 (E_RNA) where: Base-Base interactions energy: -452.573 where: short stacking energy: -180.981 Base-Backbone interact. energy: -0.018 local terms energy: -162.416113 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -598.488228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.488228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.744762 (E_RNA) where: Base-Base interactions energy: -440.050 where: short stacking energy: -173.382 Base-Backbone interact. energy: -0.006 local terms energy: -158.688910 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -588.128515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.128515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.575748 (E_RNA) where: Base-Base interactions energy: -434.067 where: short stacking energy: -172.088 Base-Backbone interact. energy: -0.242 local terms energy: -154.985771 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -590.214370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.214370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.350963 (E_RNA) where: Base-Base interactions energy: -434.552 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.005 local terms energy: -155.794016 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -51.015 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: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -583.313781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.313781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.924257 (E_RNA) where: Base-Base interactions energy: -429.263 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.016 local terms energy: -154.645202 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -581.347701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.347701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.014105 (E_RNA) where: Base-Base interactions energy: -433.397 where: short stacking energy: -172.178 Base-Backbone interact. energy: -0.042 local terms energy: -148.575034 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -47.944 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: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -572.713800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.713800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.939987 (E_RNA) where: Base-Base interactions energy: -423.278 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.001 local terms energy: -149.660617 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -518.916906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.916906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.486350 (E_RNA) where: Base-Base interactions energy: -398.509 where: short stacking energy: -146.965 Base-Backbone interact. energy: -0.215 local terms energy: -120.762355 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -487.003405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.003405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.744951 (E_RNA) where: Base-Base interactions energy: -355.078 where: short stacking energy: -128.417 Base-Backbone interact. energy: 0.392 local terms energy: -134.059120 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -39.438 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -496.865548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.865548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.182593 (E_RNA) where: Base-Base interactions energy: -372.521 where: short stacking energy: -138.617 Base-Backbone interact. energy: -1.305 local terms energy: -124.357250 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 1.317 (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: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -606.315898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.315898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.423717 (E_RNA) where: Base-Base interactions energy: -442.226 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.001 local terms energy: -164.196389 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -601.856291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.856291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.151842 (E_RNA) where: Base-Base interactions energy: -439.428 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.002 local terms energy: -164.773291 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -592.275931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.275931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.479225 (E_RNA) where: Base-Base interactions energy: -434.924 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.087 local terms energy: -157.468256 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -584.353155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.353155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.441122 (E_RNA) where: Base-Base interactions energy: -430.878 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.009 local terms energy: -153.553747 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -48.002 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: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -570.299819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.299819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.782209 (E_RNA) where: Base-Base interactions energy: -422.410 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.239 local terms energy: -148.133442 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -581.002050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.002050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.312111 (E_RNA) where: Base-Base interactions energy: -429.827 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.003 local terms energy: -151.482393 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -570.762070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.762070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.097298 (E_RNA) where: Base-Base interactions energy: -423.406 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.156 local terms energy: -147.535608 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -509.249198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.249198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.082722 (E_RNA) where: Base-Base interactions energy: -377.362 where: short stacking energy: -137.779 Base-Backbone interact. energy: 1.168 local terms energy: -133.889029 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -37.310 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: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -526.613325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.613325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.899368 (E_RNA) where: Base-Base interactions energy: -390.993 where: short stacking energy: -141.711 Base-Backbone interact. energy: 0.060 local terms energy: -135.966676 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -491.627039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.627039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.621442 (E_RNA) where: Base-Base interactions energy: -365.820 where: short stacking energy: -136.259 Base-Backbone interact. energy: -0.706 local terms energy: -127.095176 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -616.237968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.237968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.483982 (E_RNA) where: Base-Base interactions energy: -452.950 where: short stacking energy: -177.742 Base-Backbone interact. energy: -0.002 local terms energy: -163.531773 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -50.168 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: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -602.248816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.248816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.472530 (E_RNA) where: Base-Base interactions energy: -437.540 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.001 local terms energy: -167.475222 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.544 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -597.383494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.383494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.514994 (E_RNA) where: Base-Base interactions energy: -432.583 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.044 local terms energy: -164.887724 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -52.456 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -591.657692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.657692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.736360 (E_RNA) where: Base-Base interactions energy: -441.493 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.048 local terms energy: -150.194643 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -595.403188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.403188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.760832 (E_RNA) where: Base-Base interactions energy: -434.827 where: short stacking energy: -169.333 Base-Backbone interact. energy: -0.239 local terms energy: -160.694843 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -49.176 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: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -565.095630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.095630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.459945 (E_RNA) where: Base-Base interactions energy: -427.528 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.005 local terms energy: -137.927207 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -49.049 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: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -560.861170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.861170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.472512 (E_RNA) where: Base-Base interactions energy: -404.854 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.002 local terms energy: -156.616198 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -519.865234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.865234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.831034 (E_RNA) where: Base-Base interactions energy: -395.184 where: short stacking energy: -147.482 Base-Backbone interact. energy: 0.443 local terms energy: -126.090091 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -494.815117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.815117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.474332 (E_RNA) where: Base-Base interactions energy: -364.122 where: short stacking energy: -135.683 Base-Backbone interact. energy: 0.716 local terms energy: -134.069042 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -496.876239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.876239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.043191 (E_RNA) where: Base-Base interactions energy: -376.026 where: short stacking energy: -133.245 Base-Backbone interact. energy: -0.338 local terms energy: -121.679812 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -609.961215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.961215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.308052 (E_RNA) where: Base-Base interactions energy: -438.734 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.487 local terms energy: -171.086961 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -603.345054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.345054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.627071 (E_RNA) where: Base-Base interactions energy: -444.657 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.001 local terms energy: -158.968352 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -49.336 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: 189 Temperature: 1.000000 Total energy: -594.902754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.902754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.978465 (E_RNA) where: Base-Base interactions energy: -441.253 where: short stacking energy: -173.193 Base-Backbone interact. energy: -0.001 local terms energy: -154.273899 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -591.506040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.506040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.741818 (E_RNA) where: Base-Base interactions energy: -429.806 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.001 local terms energy: -161.934743 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -581.600878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.600878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.735027 (E_RNA) where: Base-Base interactions energy: -429.767 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.001 local terms energy: -151.966848 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -48.509 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: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -575.981295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.981295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.095755 (E_RNA) where: Base-Base interactions energy: -421.998 where: short stacking energy: -170.612 Base-Backbone interact. energy: -0.002 local terms energy: -154.095702 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -574.089103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.089103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.386430 (E_RNA) where: Base-Base interactions energy: -418.331 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.001 local terms energy: -156.054574 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -504.032486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.032486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.401521 (E_RNA) where: Base-Base interactions energy: -378.273 where: short stacking energy: -141.173 Base-Backbone interact. energy: 3.087 local terms energy: -130.215674 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 1.369 (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: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -510.771309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.771309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.333144 (E_RNA) where: Base-Base interactions energy: -376.409 where: short stacking energy: -140.138 Base-Backbone interact. energy: 0.864 local terms energy: -135.788508 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -38.323 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: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -491.173660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.173660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.940832 (E_RNA) where: Base-Base interactions energy: -369.986 where: short stacking energy: -140.670 Base-Backbone interact. energy: 3.347 local terms energy: -125.301723 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.767 (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: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -606.488915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.488915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.702159 (E_RNA) where: Base-Base interactions energy: -447.778 where: short stacking energy: -175.835 Base-Backbone interact. energy: -0.006 local terms energy: -158.918887 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -49.851 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: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -608.281696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.281696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.360681 (E_RNA) where: Base-Base interactions energy: -441.317 where: short stacking energy: -173.830 Base-Backbone interact. energy: -0.001 local terms energy: -167.042434 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -51.371 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: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -600.490666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.490666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.759029 (E_RNA) where: Base-Base interactions energy: -442.471 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.002 local terms energy: -158.286157 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -600.290841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.290841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.411130 (E_RNA) where: Base-Base interactions energy: -428.761 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.001 local terms energy: -171.648578 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -588.525811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.525811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.638575 (E_RNA) where: Base-Base interactions energy: -428.204 where: short stacking energy: -169.876 Base-Backbone interact. energy: -0.014 local terms energy: -160.420059 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -581.757483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.757483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.976420 (E_RNA) where: Base-Base interactions energy: -423.826 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.001 local terms energy: -158.149450 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -520.505459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.505459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.223433 (E_RNA) where: Base-Base interactions energy: -385.456 where: short stacking energy: -146.792 Base-Backbone interact. energy: -0.059 local terms energy: -139.708056 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -561.642408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.642408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.199616 (E_RNA) where: Base-Base interactions energy: -425.169 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.295 local terms energy: -136.735711 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -507.811191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.811191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.167922 (E_RNA) where: Base-Base interactions energy: -383.936 where: short stacking energy: -145.124 Base-Backbone interact. energy: 4.497 local terms energy: -128.728436 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -35.292 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: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -495.893947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.893947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.078821 (E_RNA) where: Base-Base interactions energy: -369.246 where: short stacking energy: -135.253 Base-Backbone interact. energy: 0.976 local terms energy: -128.808827 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -615.002759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.002759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.194313 (E_RNA) where: Base-Base interactions energy: -448.600 where: short stacking energy: -175.850 Base-Backbone interact. energy: -0.001 local terms energy: -167.233293 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -608.278068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.278068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.686968 (E_RNA) where: Base-Base interactions energy: -446.798 where: short stacking energy: -174.096 Base-Backbone interact. energy: -0.042 local terms energy: -161.847058 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -49.659 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: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -598.274726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.274726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.574116 (E_RNA) where: Base-Base interactions energy: -444.938 where: short stacking energy: -177.318 Base-Backbone interact. energy: -0.001 local terms energy: -153.635112 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -592.229229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.229229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.586677 (E_RNA) where: Base-Base interactions energy: -438.539 where: short stacking energy: -171.716 Base-Backbone interact. energy: -0.004 local terms energy: -154.043365 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -594.881641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.881641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.105381 (E_RNA) where: Base-Base interactions energy: -431.055 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.000 local terms energy: -164.050282 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -542.050248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.050248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.558364 (E_RNA) where: Base-Base interactions energy: -398.168 where: short stacking energy: -145.715 Base-Backbone interact. energy: 2.574 local terms energy: -146.964322 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -572.811897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.811897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.898597 (E_RNA) where: Base-Base interactions energy: -438.792 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.240 local terms energy: -133.866018 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -47.465 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: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -561.122325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.122325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.875649 (E_RNA) where: Base-Base interactions energy: -412.593 where: short stacking energy: -154.949 Base-Backbone interact. energy: -0.005 local terms energy: -149.277116 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -518.497600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.497600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.175893 (E_RNA) where: Base-Base interactions energy: -379.209 where: short stacking energy: -151.257 Base-Backbone interact. energy: -0.625 local terms energy: -139.341846 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -39.327 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: 191 Temperature: 1.350000 Total energy: -501.768083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.768083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.950874 (E_RNA) where: Base-Base interactions energy: -380.149 where: short stacking energy: -150.120 Base-Backbone interact. energy: 2.893 local terms energy: -126.694941 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 2.183 (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: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -606.945119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.945119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.960173 (E_RNA) where: Base-Base interactions energy: -445.774 where: short stacking energy: -176.487 Base-Backbone interact. energy: -0.001 local terms energy: -161.989981 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -604.307129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.307129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.569907 (E_RNA) where: Base-Base interactions energy: -442.857 where: short stacking energy: -173.639 Base-Backbone interact. energy: -0.043 local terms energy: -161.670099 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -600.993640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.993640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.126834 (E_RNA) where: Base-Base interactions energy: -448.660 where: short stacking energy: -175.594 Base-Backbone interact. energy: -0.001 local terms energy: -152.465666 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -49.507 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: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -591.889680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.889680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.099775 (E_RNA) where: Base-Base interactions energy: -431.331 where: short stacking energy: -165.694 Base-Backbone interact. energy: 1.697 local terms energy: -162.465478 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -49.895 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: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -592.750680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.750680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.921159 (E_RNA) where: Base-Base interactions energy: -430.941 where: short stacking energy: -168.203 Base-Backbone interact. energy: -0.004 local terms energy: -161.976460 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -534.069175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.069175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.635407 (E_RNA) where: Base-Base interactions energy: -394.657 where: short stacking energy: -138.951 Base-Backbone interact. energy: 1.039 local terms energy: -141.017385 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -42.686 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: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -565.715206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.715206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.934134 (E_RNA) where: Base-Base interactions energy: -424.783 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.000 local terms energy: -141.150851 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -564.459698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.459698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.034844 (E_RNA) where: Base-Base interactions energy: -412.441 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.001 local terms energy: -152.592964 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -51.618 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: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -520.014466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.014466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.666048 (E_RNA) where: Base-Base interactions energy: -378.490 where: short stacking energy: -141.589 Base-Backbone interact. energy: -0.400 local terms energy: -144.776197 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -37.975 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: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -488.921017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.921017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.566660 (E_RNA) where: Base-Base interactions energy: -371.220 where: short stacking energy: -139.488 Base-Backbone interact. energy: 1.523 local terms energy: -119.869950 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -611.936288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.936288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.162409 (E_RNA) where: Base-Base interactions energy: -443.714 where: short stacking energy: -171.023 Base-Backbone interact. energy: -0.000 local terms energy: -168.659818 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -602.216303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.216303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.380446 (E_RNA) where: Base-Base interactions energy: -435.968 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.003 local terms energy: -166.409149 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -51.818 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: 193 Temperature: 1.000000 Total energy: -600.600601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.600601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.083709 (E_RNA) where: Base-Base interactions energy: -435.401 where: short stacking energy: -170.042 Base-Backbone interact. energy: -0.000 local terms energy: -165.682517 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -595.803719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.803719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.937928 (E_RNA) where: Base-Base interactions energy: -440.983 where: short stacking energy: -171.603 Base-Backbone interact. energy: 0.190 local terms energy: -155.144495 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -586.703831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.703831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.273447 (E_RNA) where: Base-Base interactions energy: -431.867 where: short stacking energy: -171.166 Base-Backbone interact. energy: -0.001 local terms energy: -155.720207 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -577.259233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.259233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.588477 (E_RNA) where: Base-Base interactions energy: -423.283 where: short stacking energy: -158.477 Base-Backbone interact. energy: -0.011 local terms energy: -154.294912 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -532.264600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.264600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.459504 (E_RNA) where: Base-Base interactions energy: -405.765 where: short stacking energy: -152.348 Base-Backbone interact. energy: 1.307 local terms energy: -128.001209 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -559.648627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.648627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.973320 (E_RNA) where: Base-Base interactions energy: -418.176 where: short stacking energy: -163.802 Base-Backbone interact. energy: -0.280 local terms energy: -141.516400 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -514.219648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.219648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.960400 (E_RNA) where: Base-Base interactions energy: -380.668 where: short stacking energy: -141.215 Base-Backbone interact. energy: 1.941 local terms energy: -136.233023 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -494.956355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.956355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.809362 (E_RNA) where: Base-Base interactions energy: -368.403 where: short stacking energy: -134.175 Base-Backbone interact. energy: 2.416 local terms energy: -129.821413 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -40.275 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: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -619.996745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.996745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.183281 (E_RNA) where: Base-Base interactions energy: -450.618 where: short stacking energy: -176.913 Base-Backbone interact. energy: -0.005 local terms energy: -169.766811 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -607.253384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.253384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.398853 (E_RNA) where: Base-Base interactions energy: -442.343 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.001 local terms energy: -165.055265 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -50.940 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: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -601.909694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.909694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.088277 (E_RNA) where: Base-Base interactions energy: -440.132 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.000 local terms energy: -161.956472 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -604.440945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.440945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.788514 (E_RNA) where: Base-Base interactions energy: -441.158 where: short stacking energy: -176.603 Base-Backbone interact. energy: -0.003 local terms energy: -163.957695 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -590.265112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.265112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.386556 (E_RNA) where: Base-Base interactions energy: -437.132 where: short stacking energy: -170.176 Base-Backbone interact. energy: -0.002 local terms energy: -153.252761 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -576.665639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.665639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.883880 (E_RNA) where: Base-Base interactions energy: -428.022 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.001 local terms energy: -148.861389 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -582.462718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.462718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.885802 (E_RNA) where: Base-Base interactions energy: -425.823 where: short stacking energy: -164.819 Base-Backbone interact. energy: -0.001 local terms energy: -157.062666 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -517.011870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.011870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.969603 (E_RNA) where: Base-Base interactions energy: -393.317 where: short stacking energy: -154.688 Base-Backbone interact. energy: 1.034 local terms energy: -125.686344 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -518.145855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.145855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.743004 (E_RNA) where: Base-Base interactions energy: -387.851 where: short stacking energy: -143.286 Base-Backbone interact. energy: 0.788 local terms energy: -131.679980 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -501.614780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.614780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.795103 (E_RNA) where: Base-Base interactions energy: -378.768 where: short stacking energy: -137.466 Base-Backbone interact. energy: -0.218 local terms energy: -123.808654 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -609.195601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.195601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.503400 (E_RNA) where: Base-Base interactions energy: -446.389 where: short stacking energy: -173.618 Base-Backbone interact. energy: -0.000 local terms energy: -165.321491 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.207 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -611.602923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.602923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.924156 (E_RNA) where: Base-Base interactions energy: -440.596 where: short stacking energy: -175.846 Base-Backbone interact. energy: -0.047 local terms energy: -171.280235 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -52.974 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: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -594.947077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.947077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.165470 (E_RNA) where: Base-Base interactions energy: -435.346 where: short stacking energy: -172.109 Base-Backbone interact. energy: -0.001 local terms energy: -159.818622 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -51.638 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: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -598.239075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.239075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.762899 (E_RNA) where: Base-Base interactions energy: -435.342 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.122 local terms energy: -165.520265 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.221 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -580.837582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.837582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.390454 (E_RNA) where: Base-Base interactions energy: -425.967 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.001 local terms energy: -155.423080 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -584.327609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.327609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.892354 (E_RNA) where: Base-Base interactions energy: -426.678 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.000 local terms energy: -158.213464 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -51.402 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: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -571.978050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.978050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.187824 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.418 local terms energy: -145.525068 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -501.350052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.350052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.495365 (E_RNA) where: Base-Base interactions energy: -377.289 where: short stacking energy: -148.333 Base-Backbone interact. energy: 1.342 local terms energy: -127.547969 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -511.882840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.882840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.415326 (E_RNA) where: Base-Base interactions energy: -371.921 where: short stacking energy: -135.630 Base-Backbone interact. energy: 0.530 local terms energy: -141.024655 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -36.632 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: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -504.384154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.384154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.967505 (E_RNA) where: Base-Base interactions energy: -373.232 where: short stacking energy: -137.714 Base-Backbone interact. energy: -0.542 local terms energy: -131.193053 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -616.475883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.475883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.567802 (E_RNA) where: Base-Base interactions energy: -449.544 where: short stacking energy: -179.850 Base-Backbone interact. energy: -0.003 local terms energy: -167.020829 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -52.272 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: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -603.816103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.816103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.880939 (E_RNA) where: Base-Base interactions energy: -441.472 where: short stacking energy: -167.318 Base-Backbone interact. energy: -0.004 local terms energy: -162.404977 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -595.801392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.801392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.398345 (E_RNA) where: Base-Base interactions energy: -431.933 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.636 local terms energy: -164.335257 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -594.711748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.711748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.018257 (E_RNA) where: Base-Base interactions energy: -434.722 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.122 local terms energy: -160.719695 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -588.283109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.283109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.500852 (E_RNA) where: Base-Base interactions energy: -423.700 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.156 local terms energy: -164.644761 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -48.949 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: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -582.895440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.895440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.193604 (E_RNA) where: Base-Base interactions energy: -422.745 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.000 local terms energy: -160.517883 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -570.867943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.867943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.163323 (E_RNA) where: Base-Base interactions energy: -419.588 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.004 local terms energy: -151.571264 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -49.280 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: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -495.874221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.874221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.215986 (E_RNA) where: Base-Base interactions energy: -364.895 where: short stacking energy: -135.760 Base-Backbone interact. energy: 0.767 local terms energy: -132.088678 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -520.482224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.482224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.378974 (E_RNA) where: Base-Base interactions energy: -386.766 where: short stacking energy: -147.310 Base-Backbone interact. energy: -0.016 local terms energy: -134.597082 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -40.382 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: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -496.302071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.302071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.035416 (E_RNA) where: Base-Base interactions energy: -381.268 where: short stacking energy: -141.630 Base-Backbone interact. energy: 0.564 local terms energy: -116.330720 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -41.014 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: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -616.307685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.307685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.557036 (E_RNA) where: Base-Base interactions energy: -450.358 where: short stacking energy: -179.530 Base-Backbone interact. energy: -0.002 local terms energy: -166.196589 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -52.292 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: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -606.784852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.784852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.944649 (E_RNA) where: Base-Base interactions energy: -442.864 where: short stacking energy: -173.462 Base-Backbone interact. energy: 2.100 local terms energy: -167.423259 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -596.288566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.288566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.599777 (E_RNA) where: Base-Base interactions energy: -445.232 where: short stacking energy: -171.690 Base-Backbone interact. energy: -0.002 local terms energy: -151.365840 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -50.024 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: 197 Temperature: 1.050000 Total energy: -590.072300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.072300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.225429 (E_RNA) where: Base-Base interactions energy: -436.452 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.002 local terms energy: -153.770931 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -582.915218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.915218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.189414 (E_RNA) where: Base-Base interactions energy: -430.303 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.002 local terms energy: -152.884765 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -574.993193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.993193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.223718 (E_RNA) where: Base-Base interactions energy: -425.448 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.002 local terms energy: -149.774394 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -49.562 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: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -574.989992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.989992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.977460 (E_RNA) where: Base-Base interactions energy: -421.080 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.238 local terms energy: -154.668888 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -526.368989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.368989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.353064 (E_RNA) where: Base-Base interactions energy: -402.032 where: short stacking energy: -153.914 Base-Backbone interact. energy: -0.016 local terms energy: -125.304801 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 0.984 (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: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -483.176803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.176803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.680387 (E_RNA) where: Base-Base interactions energy: -358.891 where: short stacking energy: -129.172 Base-Backbone interact. energy: 0.573 local terms energy: -129.363157 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -499.911635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.911635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.598317 (E_RNA) where: Base-Base interactions energy: -383.345 where: short stacking energy: -136.404 Base-Backbone interact. energy: 0.103 local terms energy: -118.356363 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -614.132546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.132546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.452170 (E_RNA) where: Base-Base interactions energy: -449.563 where: short stacking energy: -176.028 Base-Backbone interact. energy: -0.008 local terms energy: -165.984652 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -611.627975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.627975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.215019 (E_RNA) where: Base-Base interactions energy: -443.183 where: short stacking energy: -169.821 Base-Backbone interact. energy: -0.074 local terms energy: -168.957700 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -591.771488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.771488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.896335 (E_RNA) where: Base-Base interactions energy: -443.900 where: short stacking energy: -174.832 Base-Backbone interact. energy: -0.006 local terms energy: -147.990267 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -590.886256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.886256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.063861 (E_RNA) where: Base-Base interactions energy: -430.537 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.019 local terms energy: -160.507654 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -52.122 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: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -585.692018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.692018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.766131 (E_RNA) where: Base-Base interactions energy: -430.688 where: short stacking energy: -166.061 Base-Backbone interact. energy: -0.002 local terms energy: -155.076476 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -46.008 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: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -572.460368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.460368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.524369 (E_RNA) where: Base-Base interactions energy: -427.173 where: short stacking energy: -167.534 Base-Backbone interact. energy: -0.002 local terms energy: -145.348509 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -568.187686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.187686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.844125 (E_RNA) where: Base-Base interactions energy: -409.123 where: short stacking energy: -156.449 Base-Backbone interact. energy: -0.002 local terms energy: -159.719091 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -48.229 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: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -509.286326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.286326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.606353 (E_RNA) where: Base-Base interactions energy: -387.421 where: short stacking energy: -145.138 Base-Backbone interact. energy: 2.233 local terms energy: -124.417841 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -37.054 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: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -504.197697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.197697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.734555 (E_RNA) where: Base-Base interactions energy: -380.113 where: short stacking energy: -142.923 Base-Backbone interact. energy: -0.341 local terms energy: -124.279872 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -37.809 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: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -480.468475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.468475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.490903 (E_RNA) where: Base-Base interactions energy: -362.852 where: short stacking energy: -129.599 Base-Backbone interact. energy: -0.340 local terms energy: -119.298839 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -610.809419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.809419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.131782 (E_RNA) where: Base-Base interactions energy: -440.247 where: short stacking energy: -171.275 Base-Backbone interact. energy: -0.003 local terms energy: -171.217552 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -594.583124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.583124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.865952 (E_RNA) where: Base-Base interactions energy: -438.490 where: short stacking energy: -168.648 Base-Backbone interact. energy: -0.011 local terms energy: -157.112144 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -603.803183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.803183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.067633 (E_RNA) where: Base-Base interactions energy: -441.474 where: short stacking energy: -175.966 Base-Backbone interact. energy: -0.001 local terms energy: -162.593187 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -50.146 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: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -596.607540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.607540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.737980 (E_RNA) where: Base-Base interactions energy: -437.574 where: short stacking energy: -173.694 Base-Backbone interact. energy: -0.004 local terms energy: -159.160562 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -51.073 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: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -594.345498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.345498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.435493 (E_RNA) where: Base-Base interactions energy: -433.672 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.001 local terms energy: -160.762664 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -590.465910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.465910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.648780 (E_RNA) where: Base-Base interactions energy: -429.154 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.000 local terms energy: -163.727741 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -577.877063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.877063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.277390 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.589 local terms energy: -148.586304 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -49.727 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: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -520.631421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.631421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.996720 (E_RNA) where: Base-Base interactions energy: -386.529 where: short stacking energy: -148.267 Base-Backbone interact. energy: -0.655 local terms energy: -134.811809 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 1.365 (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: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -488.206639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.206639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.478702 (E_RNA) where: Base-Base interactions energy: -352.267 where: short stacking energy: -126.326 Base-Backbone interact. energy: 1.446 local terms energy: -138.657704 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -471.390662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.390662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.308284 (E_RNA) where: Base-Base interactions energy: -346.981 where: short stacking energy: -133.818 Base-Backbone interact. energy: -0.100 local terms energy: -129.226744 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -608.044147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.044147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.328662 (E_RNA) where: Base-Base interactions energy: -452.750 where: short stacking energy: -179.323 Base-Backbone interact. energy: -0.001 local terms energy: -155.577908 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -53.621 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: 200 Temperature: 0.950000 Total energy: -600.537310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.537310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.861950 (E_RNA) where: Base-Base interactions energy: -443.763 where: short stacking energy: -172.802 Base-Backbone interact. energy: -0.001 local terms energy: -157.257258 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -49.542 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: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -602.909682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.909682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.184776 (E_RNA) where: Base-Base interactions energy: -447.927 where: short stacking energy: -175.337 Base-Backbone interact. energy: -0.590 local terms energy: -154.668105 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -586.110960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.110960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.476135 (E_RNA) where: Base-Base interactions energy: -424.374 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.411 local terms energy: -161.691240 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -49.407 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: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -589.413259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.413259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.874694 (E_RNA) where: Base-Base interactions energy: -431.952 where: short stacking energy: -170.832 Base-Backbone interact. energy: -0.001 local terms energy: -157.921317 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -577.713426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.713426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.160269 (E_RNA) where: Base-Base interactions energy: -425.475 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.001 local terms energy: -152.684269 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -576.234432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.234432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.400883 (E_RNA) where: Base-Base interactions energy: -423.358 where: short stacking energy: -161.211 Base-Backbone interact. energy: 1.508 local terms energy: -154.550951 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -508.692478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.692478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.377424 (E_RNA) where: Base-Base interactions energy: -386.007 where: short stacking energy: -137.143 Base-Backbone interact. energy: 3.251 local terms energy: -126.620785 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -40.209 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: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -486.791592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.791592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.012424 (E_RNA) where: Base-Base interactions energy: -355.137 where: short stacking energy: -141.506 Base-Backbone interact. energy: -0.372 local terms energy: -134.502951 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -482.020692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.020692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.120591 (E_RNA) where: Base-Base interactions energy: -363.456 where: short stacking energy: -139.285 Base-Backbone interact. energy: 2.347 local terms energy: -123.011617 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -612.067370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.067370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.406359 (E_RNA) where: Base-Base interactions energy: -438.874 where: short stacking energy: -170.155 Base-Backbone interact. energy: -0.002 local terms energy: -173.530442 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -596.619823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.619823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.743992 (E_RNA) where: Base-Base interactions energy: -438.982 where: short stacking energy: -172.530 Base-Backbone interact. energy: -0.000 local terms energy: -157.761690 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -50.746 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: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -592.660475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.660475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.085352 (E_RNA) where: Base-Base interactions energy: -430.297 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.007 local terms energy: -162.781397 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -594.844830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.844830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.862079 (E_RNA) where: Base-Base interactions energy: -438.595 where: short stacking energy: -167.344 Base-Backbone interact. energy: -0.001 local terms energy: -156.680136 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -587.522131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.522131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.875175 (E_RNA) where: Base-Base interactions energy: -425.598 where: short stacking energy: -158.624 Base-Backbone interact. energy: 0.584 local terms energy: -162.861845 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -582.733478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.733478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.068419 (E_RNA) where: Base-Base interactions energy: -433.308 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.001 local terms energy: -149.759278 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -580.775676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.775676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.807041 (E_RNA) where: Base-Base interactions energy: -431.268 where: short stacking energy: -163.701 Base-Backbone interact. energy: -0.157 local terms energy: -149.382669 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -503.906434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.906434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.244026 (E_RNA) where: Base-Base interactions energy: -371.180 where: short stacking energy: -144.275 Base-Backbone interact. energy: 1.309 local terms energy: -136.372868 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 2.338 (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: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -487.042134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.042134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.673246 (E_RNA) where: Base-Base interactions energy: -367.345 where: short stacking energy: -138.832 Base-Backbone interact. energy: 1.837 local terms energy: -127.165061 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -472.373737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.373737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.984505 (E_RNA) where: Base-Base interactions energy: -357.749 where: short stacking energy: -138.079 Base-Backbone interact. energy: 0.352 local terms energy: -117.587405 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -33.573 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: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -612.395134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.395134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.435505 (E_RNA) where: Base-Base interactions energy: -450.166 where: short stacking energy: -176.326 Base-Backbone interact. energy: -0.001 local terms energy: -162.268409 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -602.731267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.731267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.036012 (E_RNA) where: Base-Base interactions energy: -433.223 where: short stacking energy: -170.762 Base-Backbone interact. energy: -0.003 local terms energy: -169.810261 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -599.362121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.362121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.606720 (E_RNA) where: Base-Base interactions energy: -435.704 where: short stacking energy: -171.868 Base-Backbone interact. energy: -0.631 local terms energy: -164.510895 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -594.060625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.060625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.084544 (E_RNA) where: Base-Base interactions energy: -432.242 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.001 local terms energy: -161.841651 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -583.021888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.021888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.235590 (E_RNA) where: Base-Base interactions energy: -431.895 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.156 local terms energy: -151.184261 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -48.571 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: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -575.714899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.714899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.080110 (E_RNA) where: Base-Base interactions energy: -427.361 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.005 local terms energy: -148.983870 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -569.553662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.553662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.085938 (E_RNA) where: Base-Base interactions energy: -426.906 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.002 local terms energy: -143.177468 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -503.555717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.555717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.421708 (E_RNA) where: Base-Base interactions energy: -384.086 where: short stacking energy: -139.600 Base-Backbone interact. energy: 1.343 local terms energy: -121.678989 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -488.981607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.981607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.866825 (E_RNA) where: Base-Base interactions energy: -368.675 where: short stacking energy: -141.878 Base-Backbone interact. energy: 2.553 local terms energy: -125.744666 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -480.232419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.232419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.992274 (E_RNA) where: Base-Base interactions energy: -351.489 where: short stacking energy: -140.857 Base-Backbone interact. energy: -0.356 local terms energy: -130.147513 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -612.461605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.461605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.519447 (E_RNA) where: Base-Base interactions energy: -447.955 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.000 local terms energy: -164.563627 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -52.389 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: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -607.347279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.347279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.716749 (E_RNA) where: Base-Base interactions energy: -445.501 where: short stacking energy: -172.432 Base-Backbone interact. energy: -0.001 local terms energy: -162.214673 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -595.277673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.277673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.476322 (E_RNA) where: Base-Base interactions energy: -443.633 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.010 local terms energy: -155.494604 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.662 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -588.982562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.982562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.393772 (E_RNA) where: Base-Base interactions energy: -440.112 where: short stacking energy: -169.183 Base-Backbone interact. energy: -0.002 local terms energy: -149.280233 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -584.433618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.433618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.674613 (E_RNA) where: Base-Base interactions energy: -426.181 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.043 local terms energy: -158.450746 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -49.453 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: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -573.262799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.262799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.959275 (E_RNA) where: Base-Base interactions energy: -417.599 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.001 local terms energy: -156.476221 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -574.598016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.598016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.824001 (E_RNA) where: Base-Base interactions energy: -425.445 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.043 local terms energy: -149.335762 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -510.679680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.679680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.655396 (E_RNA) where: Base-Base interactions energy: -372.827 where: short stacking energy: -142.307 Base-Backbone interact. energy: -1.041 local terms energy: -137.786516 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -455.482771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.482771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.095217 (E_RNA) where: Base-Base interactions energy: -349.152 where: short stacking energy: -135.335 Base-Backbone interact. energy: 2.350 local terms energy: -113.293183 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -34.244 Dist. restrs. and SS energy: 4.612 (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: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -504.695645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.695645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.965179 (E_RNA) where: Base-Base interactions energy: -377.741 where: short stacking energy: -140.348 Base-Backbone interact. energy: 0.589 local terms energy: -128.813433 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -609.216213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.216213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.359865 (E_RNA) where: Base-Base interactions energy: -439.867 where: short stacking energy: -169.734 Base-Backbone interact. energy: -0.003 local terms energy: -169.489551 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -50.748 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: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -615.332220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.332220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.499575 (E_RNA) where: Base-Base interactions energy: -445.913 where: short stacking energy: -172.479 Base-Backbone interact. energy: -0.000 local terms energy: -169.586327 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -49.704 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: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -600.084214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.084214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.329844 (E_RNA) where: Base-Base interactions energy: -443.414 where: short stacking energy: -174.021 Base-Backbone interact. energy: -0.002 local terms energy: -156.914248 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -589.260417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.260417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.371211 (E_RNA) where: Base-Base interactions energy: -427.086 where: short stacking energy: -171.178 Base-Backbone interact. energy: -0.000 local terms energy: -162.285155 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -587.904912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.904912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.275143 (E_RNA) where: Base-Base interactions energy: -430.179 where: short stacking energy: -164.179 Base-Backbone interact. energy: -0.006 local terms energy: -158.184603 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -580.491242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.491242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.710838 (E_RNA) where: Base-Base interactions energy: -427.769 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.000 local terms energy: -152.941304 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -588.562736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.562736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.884787 (E_RNA) where: Base-Base interactions energy: -441.387 where: short stacking energy: -168.688 Base-Backbone interact. energy: -0.001 local terms energy: -147.497526 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -52.494 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: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -504.600890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.600890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.532094 (E_RNA) where: Base-Base interactions energy: -373.197 where: short stacking energy: -145.764 Base-Backbone interact. energy: -0.392 local terms energy: -132.943012 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -489.396688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.396688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.152864 (E_RNA) where: Base-Base interactions energy: -359.816 where: short stacking energy: -136.722 Base-Backbone interact. energy: 2.467 local terms energy: -134.804482 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -444.885513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.885513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.745607 (E_RNA) where: Base-Base interactions energy: -331.764 where: short stacking energy: -126.656 Base-Backbone interact. energy: 5.851 local terms energy: -123.832751 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 4.860 (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: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -616.767211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.767211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.967666 (E_RNA) where: Base-Base interactions energy: -443.875 where: short stacking energy: -175.273 Base-Backbone interact. energy: -0.486 local terms energy: -172.606889 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -599.334435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.334435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.407285 (E_RNA) where: Base-Base interactions energy: -440.171 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.000 local terms energy: -159.236100 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -597.739221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.739221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.029834 (E_RNA) where: Base-Base interactions energy: -439.470 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.003 local terms energy: -158.556963 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -594.203229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.203229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.303531 (E_RNA) where: Base-Base interactions energy: -427.369 where: short stacking energy: -174.713 Base-Backbone interact. energy: -0.148 local terms energy: -166.786695 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -577.694079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.694079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.990036 (E_RNA) where: Base-Base interactions energy: -426.536 where: short stacking energy: -166.064 Base-Backbone interact. energy: -0.124 local terms energy: -151.329748 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -49.628 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: 205 Temperature: 1.150000 Total energy: -579.383156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.383156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.802382 (E_RNA) where: Base-Base interactions energy: -437.379 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.242 local terms energy: -142.181540 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -569.878642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.878642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.797200 (E_RNA) where: Base-Base interactions energy: -418.806 where: short stacking energy: -165.411 Base-Backbone interact. energy: -0.005 local terms energy: -151.985647 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -485.400119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.400119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.877901 (E_RNA) where: Base-Base interactions energy: -362.376 where: short stacking energy: -125.221 Base-Backbone interact. energy: -0.666 local terms energy: -122.836331 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -34.396 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: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -488.626691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.626691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.234132 (E_RNA) where: Base-Base interactions energy: -363.827 where: short stacking energy: -130.506 Base-Backbone interact. energy: -0.036 local terms energy: -127.370649 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 2.607 (S_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: 205 Temperature: 1.350000 Total energy: -423.614037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.614037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.070466 (E_RNA) where: Base-Base interactions energy: -310.706 where: short stacking energy: -127.303 Base-Backbone interact. energy: -0.044 local terms energy: -126.320523 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 13.456 (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: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -614.828448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.828448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.942932 (E_RNA) where: Base-Base interactions energy: -450.772 where: short stacking energy: -177.321 Base-Backbone interact. energy: -0.000 local terms energy: -164.170491 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -603.199845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.199845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.307302 (E_RNA) where: Base-Base interactions energy: -439.896 where: short stacking energy: -171.082 Base-Backbone interact. energy: -0.001 local terms energy: -163.410288 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -597.008654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.008654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.276228 (E_RNA) where: Base-Base interactions energy: -441.468 where: short stacking energy: -168.863 Base-Backbone interact. energy: -0.041 local terms energy: -156.933990 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -587.523082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.523082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.601037 (E_RNA) where: Base-Base interactions energy: -432.676 where: short stacking energy: -167.387 Base-Backbone interact. energy: -0.002 local terms energy: -154.922837 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -580.158352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.158352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.267186 (E_RNA) where: Base-Base interactions energy: -432.353 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.002 local terms energy: -147.912960 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -578.415066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.415066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.509844 (E_RNA) where: Base-Base interactions energy: -430.989 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.123 local terms energy: -147.397877 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -47.393 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: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -569.387308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.387308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.030455 (E_RNA) where: Base-Base interactions energy: -426.204 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.002 local terms energy: -143.824339 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -481.075360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.075360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.768217 (E_RNA) where: Base-Base interactions energy: -357.141 where: short stacking energy: -137.113 Base-Backbone interact. energy: -1.752 local terms energy: -124.875169 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 2.693 (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: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -493.314921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.314921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.007034 (E_RNA) where: Base-Base interactions energy: -366.562 where: short stacking energy: -139.418 Base-Backbone interact. energy: 3.738 local terms energy: -133.183742 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -462.047226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.047226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.101805 (E_RNA) where: Base-Base interactions energy: -330.036 where: short stacking energy: -119.018 Base-Backbone interact. energy: -0.471 local terms energy: -134.594712 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 3.055 (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: 207 Temperature: 0.900000 Total energy: -613.979162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.979162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.248649 (E_RNA) where: Base-Base interactions energy: -448.637 where: short stacking energy: -174.742 Base-Backbone interact. energy: -0.239 local terms energy: -166.388138 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -603.965437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.965437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.184582 (E_RNA) where: Base-Base interactions energy: -438.578 where: short stacking energy: -172.986 Base-Backbone interact. energy: -0.001 local terms energy: -165.605321 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -602.319014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.319014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.705183 (E_RNA) where: Base-Base interactions energy: -435.268 where: short stacking energy: -171.056 Base-Backbone interact. energy: -0.001 local terms energy: -167.436368 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -587.665476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.665476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.756383 (E_RNA) where: Base-Base interactions energy: -433.026 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.005 local terms energy: -154.725555 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -45.307 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: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -585.813726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.813726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.854019 (E_RNA) where: Base-Base interactions energy: -419.806 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.097 local terms energy: -166.951251 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -578.191061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.191061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.626133 (E_RNA) where: Base-Base interactions energy: -422.789 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.002 local terms energy: -155.835662 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -45.885 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: 207 Temperature: 1.200000 Total energy: -577.369859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.369859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.633284 (E_RNA) where: Base-Base interactions energy: -422.657 where: short stacking energy: -170.209 Base-Backbone interact. energy: -0.122 local terms energy: -154.854343 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -516.812266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.812266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.776424 (E_RNA) where: Base-Base interactions energy: -389.920 where: short stacking energy: -150.387 Base-Backbone interact. energy: -0.074 local terms energy: -127.782405 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -485.636732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.636732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.757095 (E_RNA) where: Base-Base interactions energy: -355.249 where: short stacking energy: -120.312 Base-Backbone interact. energy: -0.935 local terms energy: -130.573070 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -501.834217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.834217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.955232 (E_RNA) where: Base-Base interactions energy: -375.923 where: short stacking energy: -145.015 Base-Backbone interact. energy: -0.637 local terms energy: -127.395450 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -607.379950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.379950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.559557 (E_RNA) where: Base-Base interactions energy: -447.068 where: short stacking energy: -172.074 Base-Backbone interact. energy: 0.137 local terms energy: -160.925922 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -599.313486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.313486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.704476 (E_RNA) where: Base-Base interactions energy: -437.129 where: short stacking energy: -175.105 Base-Backbone interact. energy: -0.008 local terms energy: -162.591949 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -591.901303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.901303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.305090 (E_RNA) where: Base-Base interactions energy: -432.519 where: short stacking energy: -164.581 Base-Backbone interact. energy: -0.001 local terms energy: -159.785561 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -50.188 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: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -582.429205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.429205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.107019 (E_RNA) where: Base-Base interactions energy: -424.176 where: short stacking energy: -159.376 Base-Backbone interact. energy: -0.001 local terms energy: -158.930453 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -49.234 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: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -583.975406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.975406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.422543 (E_RNA) where: Base-Base interactions energy: -432.530 where: short stacking energy: -168.716 Base-Backbone interact. energy: -0.001 local terms energy: -151.890738 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -580.375290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.375290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.152767 (E_RNA) where: Base-Base interactions energy: -425.038 where: short stacking energy: -172.131 Base-Backbone interact. energy: -0.005 local terms energy: -156.110297 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -47.265 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: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -572.722638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.722638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.126677 (E_RNA) where: Base-Base interactions energy: -417.639 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.001 local terms energy: -155.486993 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -495.394923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.394923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.709577 (E_RNA) where: Base-Base interactions energy: -373.443 where: short stacking energy: -135.986 Base-Backbone interact. energy: -1.071 local terms energy: -121.195620 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -552.776508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.776508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.151247 (E_RNA) where: Base-Base interactions energy: -408.125 where: short stacking energy: -157.902 Base-Backbone interact. energy: -0.345 local terms energy: -144.681626 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -45.253 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: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -457.762169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.762169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.725805 (E_RNA) where: Base-Base interactions energy: -355.187 where: short stacking energy: -126.739 Base-Backbone interact. energy: 1.315 local terms energy: -106.854243 where: bonds (distance) C4'-P energy: -11.160 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -610.925494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.925494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.121292 (E_RNA) where: Base-Base interactions energy: -452.491 where: short stacking energy: -175.506 Base-Backbone interact. energy: 1.176 local terms energy: -159.806706 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -602.412741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.412741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.790876 (E_RNA) where: Base-Base interactions energy: -444.536 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.078 local terms energy: -158.177032 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -597.841759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.841759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.994754 (E_RNA) where: Base-Base interactions energy: -433.834 where: short stacking energy: -169.127 Base-Backbone interact. energy: -0.092 local terms energy: -164.068986 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -586.123144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.123144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.289048 (E_RNA) where: Base-Base interactions energy: -437.664 where: short stacking energy: -176.666 Base-Backbone interact. energy: -0.001 local terms energy: -148.623360 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -48.809 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: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -580.038549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.038549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.254385 (E_RNA) where: Base-Base interactions energy: -427.779 where: short stacking energy: -167.723 Base-Backbone interact. energy: -0.001 local terms energy: -152.474444 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -578.518150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.518150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.728585 (E_RNA) where: Base-Base interactions energy: -427.471 where: short stacking energy: -172.292 Base-Backbone interact. energy: -0.009 local terms energy: -151.248573 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -50.316 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: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -569.431459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.431459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.904483 (E_RNA) where: Base-Base interactions energy: -422.683 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.212 local terms energy: -149.895962 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.887 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -553.435434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.435434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.749826 (E_RNA) where: Base-Base interactions energy: -399.487 where: short stacking energy: -149.878 Base-Backbone interact. energy: -0.003 local terms energy: -154.259297 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -509.312125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.312125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.927930 (E_RNA) where: Base-Base interactions energy: -375.692 where: short stacking energy: -148.708 Base-Backbone interact. energy: 2.038 local terms energy: -137.274572 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -37.284 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: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -443.087227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.087227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.512909 (E_RNA) where: Base-Base interactions energy: -324.361 where: short stacking energy: -123.627 Base-Backbone interact. energy: 0.036 local terms energy: -126.188405 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -613.007275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.007275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.205602 (E_RNA) where: Base-Base interactions energy: -449.074 where: short stacking energy: -172.041 Base-Backbone interact. energy: -0.005 local terms energy: -165.260191 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -601.517642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.517642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.781607 (E_RNA) where: Base-Base interactions energy: -447.370 where: short stacking energy: -174.045 Base-Backbone interact. energy: -0.244 local terms energy: -154.168552 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -588.061975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.061975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.210073 (E_RNA) where: Base-Base interactions energy: -437.140 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.003 local terms energy: -151.067330 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -48.384 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: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -593.621512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.621512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.846997 (E_RNA) where: Base-Base interactions energy: -443.027 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.003 local terms energy: -150.816345 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -575.558284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.558284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.760953 (E_RNA) where: Base-Base interactions energy: -424.354 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.001 local terms energy: -151.406199 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -573.293831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.293831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.602329 (E_RNA) where: Base-Base interactions energy: -423.160 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.019 local terms energy: -150.423254 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -558.991135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.991135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.246852 (E_RNA) where: Base-Base interactions energy: -412.412 where: short stacking energy: -155.727 Base-Backbone interact. energy: -0.001 local terms energy: -146.834620 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -49.031 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: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -573.727610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.727610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.397661 (E_RNA) where: Base-Base interactions energy: -426.992 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.001 local terms energy: -148.624277 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -497.540083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.540083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.158081 (E_RNA) where: Base-Base interactions energy: -379.987 where: short stacking energy: -138.988 Base-Backbone interact. energy: -1.307 local terms energy: -116.864455 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -471.729436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.729436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.515968 (E_RNA) where: Base-Base interactions energy: -351.488 where: short stacking energy: -125.789 Base-Backbone interact. energy: 2.908 local terms energy: -124.935419 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -612.442037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.442037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.829764 (E_RNA) where: Base-Base interactions energy: -435.261 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.000 local terms energy: -177.753132 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -601.543383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.543383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.805718 (E_RNA) where: Base-Base interactions energy: -440.868 where: short stacking energy: -170.912 Base-Backbone interact. energy: -0.004 local terms energy: -160.934045 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -50.508 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: 211 Temperature: 1.000000 Total energy: -595.627531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.627531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.858921 (E_RNA) where: Base-Base interactions energy: -440.886 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.014 local terms energy: -154.958608 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -583.511434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.511434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.152916 (E_RNA) where: Base-Base interactions energy: -426.859 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.002 local terms energy: -157.291842 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -50.622 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: 211 Temperature: 1.100000 Total energy: -585.868080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.868080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.282939 (E_RNA) where: Base-Base interactions energy: -427.128 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.289 local terms energy: -158.865587 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -48.864 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: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -575.749092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.749092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.330231 (E_RNA) where: Base-Base interactions energy: -428.627 where: short stacking energy: -166.872 Base-Backbone interact. energy: -0.004 local terms energy: -147.699223 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -556.405333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.405333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.714676 (E_RNA) where: Base-Base interactions energy: -411.990 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.261 local terms energy: -144.463480 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -564.579899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.579899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.900078 (E_RNA) where: Base-Base interactions energy: -430.127 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.001 local terms energy: -137.231373 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.460 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -513.014840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.014840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.647758 (E_RNA) where: Base-Base interactions energy: -381.027 where: short stacking energy: -143.188 Base-Backbone interact. energy: 2.027 local terms energy: -135.648067 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -496.053403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.053403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.408626 (E_RNA) where: Base-Base interactions energy: -377.782 where: short stacking energy: -137.331 Base-Backbone interact. energy: -0.026 local terms energy: -118.600631 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -604.685239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.685239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.776723 (E_RNA) where: Base-Base interactions energy: -441.088 where: short stacking energy: -173.531 Base-Backbone interact. energy: -0.004 local terms energy: -163.685172 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -617.617769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.617769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.801349 (E_RNA) where: Base-Base interactions energy: -452.685 where: short stacking energy: -177.911 Base-Backbone interact. energy: -0.000 local terms energy: -165.116011 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -50.740 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: 212 Temperature: 1.000000 Total energy: -589.286790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.286790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.309720 (E_RNA) where: Base-Base interactions energy: -435.476 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.006 local terms energy: -153.827905 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -590.512502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.512502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.115802 (E_RNA) where: Base-Base interactions energy: -438.011 where: short stacking energy: -168.364 Base-Backbone interact. energy: -0.003 local terms energy: -153.101327 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -51.379 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: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -592.885584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.885584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.040229 (E_RNA) where: Base-Base interactions energy: -438.809 where: short stacking energy: -170.847 Base-Backbone interact. energy: -0.005 local terms energy: -154.225931 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -577.663418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.663418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.073385 (E_RNA) where: Base-Base interactions energy: -426.958 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.044 local terms energy: -151.071792 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -47.953 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: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -567.655452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.655452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.085327 (E_RNA) where: Base-Base interactions energy: -420.584 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.003 local terms energy: -149.635302 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -559.655995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.655995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.831256 (E_RNA) where: Base-Base interactions energy: -408.937 where: short stacking energy: -153.507 Base-Backbone interact. energy: -0.030 local terms energy: -151.054321 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -505.910864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.910864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.809413 (E_RNA) where: Base-Base interactions energy: -373.540 where: short stacking energy: -144.194 Base-Backbone interact. energy: 0.986 local terms energy: -134.256024 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -498.375900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.375900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.979759 (E_RNA) where: Base-Base interactions energy: -375.319 where: short stacking energy: -143.272 Base-Backbone interact. energy: 2.790 local terms energy: -128.450582 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 2.604 (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: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -603.127513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.127513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.200048 (E_RNA) where: Base-Base interactions energy: -442.382 where: short stacking energy: -172.547 Base-Backbone interact. energy: -0.001 local terms energy: -160.816701 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -48.375 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: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -605.881412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.881412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.019656 (E_RNA) where: Base-Base interactions energy: -442.008 where: short stacking energy: -172.917 Base-Backbone interact. energy: -0.001 local terms energy: -164.010616 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -50.314 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: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -589.206403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.206403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.486188 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -163.932 Base-Backbone interact. energy: -0.000 local terms energy: -165.010710 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -49.870 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: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -592.911931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.911931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.990592 (E_RNA) where: Base-Base interactions energy: -437.238 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.001 local terms energy: -155.752162 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -577.649748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.649748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.115455 (E_RNA) where: Base-Base interactions energy: -419.721 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.010 local terms energy: -158.384970 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -581.645384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.645384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.798520 (E_RNA) where: Base-Base interactions energy: -429.758 where: short stacking energy: -160.632 Base-Backbone interact. energy: 0.233 local terms energy: -152.274188 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -48.045 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: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -575.792564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.792564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.137168 (E_RNA) where: Base-Base interactions energy: -423.749 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.001 local terms energy: -152.386904 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -49.833 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: 213 Temperature: 1.250000 Total energy: -542.529011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.529011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.061108 (E_RNA) where: Base-Base interactions energy: -403.698 where: short stacking energy: -150.890 Base-Backbone interact. energy: -0.308 local terms energy: -139.055283 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -45.013 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: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -493.855850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.855850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.808706 (E_RNA) where: Base-Base interactions energy: -376.211 where: short stacking energy: -137.735 Base-Backbone interact. energy: 1.541 local terms energy: -120.138125 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -506.247811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.247811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.645486 (E_RNA) where: Base-Base interactions energy: -367.431 where: short stacking energy: -138.593 Base-Backbone interact. energy: 1.374 local terms energy: -141.588570 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -619.330476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.330476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.563638 (E_RNA) where: Base-Base interactions energy: -451.922 where: short stacking energy: -176.933 Base-Backbone interact. energy: -0.003 local terms energy: -167.764618 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -601.095022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.095022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.581818 (E_RNA) where: Base-Base interactions energy: -446.804 where: short stacking energy: -176.973 Base-Backbone interact. energy: -0.004 local terms energy: -154.773083 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -599.779601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.779601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.854606 (E_RNA) where: Base-Base interactions energy: -432.996 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.042 local terms energy: -166.856809 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -583.931782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.931782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.356063 (E_RNA) where: Base-Base interactions energy: -435.503 where: short stacking energy: -170.144 Base-Backbone interact. energy: -0.295 local terms energy: -148.557921 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -48.806 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: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -580.189968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.189968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.631648 (E_RNA) where: Base-Base interactions energy: -426.411 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.002 local terms energy: -154.218027 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -584.674802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.674802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.951051 (E_RNA) where: Base-Base interactions energy: -433.429 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.050 local terms energy: -151.758905 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -566.078706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.078706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.728699 (E_RNA) where: Base-Base interactions energy: -420.580 where: short stacking energy: -156.080 Base-Backbone interact. energy: -0.001 local terms energy: -146.147436 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -542.017858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.017858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.468558 (E_RNA) where: Base-Base interactions energy: -407.070 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.594 local terms energy: -137.642626 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.838 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -506.494677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.494677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.412559 (E_RNA) where: Base-Base interactions energy: -378.347 where: short stacking energy: -142.657 Base-Backbone interact. energy: 1.491 local terms energy: -130.556250 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -38.401 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: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -485.572344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.572344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.721311 (E_RNA) where: Base-Base interactions energy: -366.681 where: short stacking energy: -139.027 Base-Backbone interact. energy: -0.179 local terms energy: -120.860725 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -40.043 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: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -607.396515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.396515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.519610 (E_RNA) where: Base-Base interactions energy: -446.661 where: short stacking energy: -173.871 Base-Backbone interact. energy: -0.003 local terms energy: -161.645475 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -608.562539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.562539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.660073 (E_RNA) where: Base-Base interactions energy: -443.238 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.001 local terms energy: -165.420763 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -50.225 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: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -601.450273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.450273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.623040 (E_RNA) where: Base-Base interactions energy: -437.718 where: short stacking energy: -171.302 Base-Backbone interact. energy: -0.001 local terms energy: -163.904129 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -595.849877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.849877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.035541 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -170.209 Base-Backbone interact. energy: -0.025 local terms energy: -161.109848 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -582.228551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.228551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.501010 (E_RNA) where: Base-Base interactions energy: -431.923 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.005 local terms energy: -150.573655 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -50.256 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: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -571.705430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.705430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.874096 (E_RNA) where: Base-Base interactions energy: -426.648 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.015 local terms energy: -145.211290 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -48.587 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: 215 Temperature: 1.200000 Total energy: -574.789085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.789085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.216251 (E_RNA) where: Base-Base interactions energy: -424.878 where: short stacking energy: -167.852 Base-Backbone interact. energy: -0.131 local terms energy: -150.687109 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -559.433591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.433591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.667582 (E_RNA) where: Base-Base interactions energy: -414.017 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.001 local terms energy: -145.755799 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -492.541675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.541675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.381579 (E_RNA) where: Base-Base interactions energy: -377.374 where: short stacking energy: -148.149 Base-Backbone interact. energy: -1.316 local terms energy: -114.691333 where: bonds (distance) C4'-P energy: -9.682 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -498.999175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.999175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.866922 (E_RNA) where: Base-Base interactions energy: -375.546 where: short stacking energy: -147.878 Base-Backbone interact. energy: 2.149 local terms energy: -126.469954 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -40.634 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: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -616.051498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.051498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.258405 (E_RNA) where: Base-Base interactions energy: -447.966 where: short stacking energy: -173.311 Base-Backbone interact. energy: -0.001 local terms energy: -169.783243 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -603.103096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.103096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.468875 (E_RNA) where: Base-Base interactions energy: -437.770 where: short stacking energy: -171.249 Base-Backbone interact. energy: -0.014 local terms energy: -165.684598 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -52.210 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: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -606.442953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.442953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.553053 (E_RNA) where: Base-Base interactions energy: -438.157 where: short stacking energy: -168.128 Base-Backbone interact. energy: -0.007 local terms energy: -168.389681 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -588.034374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.034374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.165401 (E_RNA) where: Base-Base interactions energy: -433.917 where: short stacking energy: -168.247 Base-Backbone interact. energy: -0.001 local terms energy: -154.247141 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -585.353015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.353015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.678720 (E_RNA) where: Base-Base interactions energy: -432.734 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.006 local terms energy: -152.938905 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -573.262387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.262387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.688847 (E_RNA) where: Base-Base interactions energy: -425.643 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.643 local terms energy: -147.402591 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -575.460559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.460559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.574999 (E_RNA) where: Base-Base interactions energy: -421.799 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.001 local terms energy: -154.184009 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -564.859459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.859459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.233408 (E_RNA) where: Base-Base interactions energy: -416.254 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.002 local terms energy: -149.044242 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -506.348689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.348689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.883877 (E_RNA) where: Base-Base interactions energy: -382.844 where: short stacking energy: -147.156 Base-Backbone interact. energy: 1.358 local terms energy: -126.398457 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -480.371913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.371913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.170300 (E_RNA) where: Base-Base interactions energy: -358.181 where: short stacking energy: -131.730 Base-Backbone interact. energy: 0.708 local terms energy: -124.697411 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 1.798 (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: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -615.458434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.458434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.620544 (E_RNA) where: Base-Base interactions energy: -446.489 where: short stacking energy: -171.162 Base-Backbone interact. energy: -0.156 local terms energy: -169.304042 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -605.651083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.651083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.831681 (E_RNA) where: Base-Base interactions energy: -445.590 where: short stacking energy: -173.798 Base-Backbone interact. energy: -0.215 local terms energy: -160.026373 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -49.346 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: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -596.315216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.315216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.600716 (E_RNA) where: Base-Base interactions energy: -437.866 where: short stacking energy: -171.438 Base-Backbone interact. energy: -0.491 local terms energy: -158.242969 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -49.969 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: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -586.986700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.986700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.437566 (E_RNA) where: Base-Base interactions energy: -427.383 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.004 local terms energy: -160.050317 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -576.997412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.997412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.427405 (E_RNA) where: Base-Base interactions energy: -418.886 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.067 local terms energy: -158.474464 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -50.229 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: 217 Temperature: 1.150000 Total energy: -574.184614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.184614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.883548 (E_RNA) where: Base-Base interactions energy: -423.507 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.003 local terms energy: -151.878286 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -566.675429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.675429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.855403 (E_RNA) where: Base-Base interactions energy: -419.067 where: short stacking energy: -162.196 Base-Backbone interact. energy: -0.014 local terms energy: -147.774288 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -567.835305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.835305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.203928 (E_RNA) where: Base-Base interactions energy: -420.494 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.007 local terms energy: -147.751450 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.369 (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: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -520.469709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.469709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.863704 (E_RNA) where: Base-Base interactions energy: -396.961 where: short stacking energy: -151.768 Base-Backbone interact. energy: 2.952 local terms energy: -127.854665 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -490.338715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.338715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.066417 (E_RNA) where: Base-Base interactions energy: -374.174 where: short stacking energy: -141.667 Base-Backbone interact. energy: 2.492 local terms energy: -119.384571 where: bonds (distance) C4'-P energy: -9.405 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -610.690826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.690826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.806493 (E_RNA) where: Base-Base interactions energy: -444.886 where: short stacking energy: -177.442 Base-Backbone interact. energy: -0.292 local terms energy: -165.628897 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -600.363933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.363933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.783060 (E_RNA) where: Base-Base interactions energy: -437.105 where: short stacking energy: -169.400 Base-Backbone interact. energy: -0.000 local terms energy: -163.783825 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.419 (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: 218 Temperature: 1.000000 Total energy: -603.240218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.240218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.393141 (E_RNA) where: Base-Base interactions energy: -443.825 where: short stacking energy: -174.282 Base-Backbone interact. energy: -0.001 local terms energy: -159.567166 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -586.223639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.223639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.769405 (E_RNA) where: Base-Base interactions energy: -427.688 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.002 local terms energy: -159.079808 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -48.672 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: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -590.806194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.806194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.961940 (E_RNA) where: Base-Base interactions energy: -434.589 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.077 local terms energy: -156.306912 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -574.057769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.057769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.162394 (E_RNA) where: Base-Base interactions energy: -429.779 where: short stacking energy: -165.322 Base-Backbone interact. energy: -0.005 local terms energy: -144.379080 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -564.231157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.231157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.435138 (E_RNA) where: Base-Base interactions energy: -418.793 where: short stacking energy: -156.733 Base-Backbone interact. energy: 0.308 local terms energy: -145.950615 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -48.892 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: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -558.444857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.444857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.796500 (E_RNA) where: Base-Base interactions energy: -423.268 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.001 local terms energy: -135.571630 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -504.515391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.515391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.695666 (E_RNA) where: Base-Base interactions energy: -381.912 where: short stacking energy: -149.477 Base-Backbone interact. energy: 1.390 local terms energy: -125.173135 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -510.175528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.175528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.098625 (E_RNA) where: Base-Base interactions energy: -382.262 where: short stacking energy: -147.164 Base-Backbone interact. energy: -1.260 local terms energy: -127.576349 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -610.400126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.400126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.553511 (E_RNA) where: Base-Base interactions energy: -444.567 where: short stacking energy: -172.646 Base-Backbone interact. energy: -0.002 local terms energy: -165.984946 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -50.295 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: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -598.758718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.758718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.967370 (E_RNA) where: Base-Base interactions energy: -437.054 where: short stacking energy: -172.790 Base-Backbone interact. energy: -0.001 local terms energy: -163.774224 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.862 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -595.514967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.514967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.710856 (E_RNA) where: Base-Base interactions energy: -442.150 where: short stacking energy: -173.209 Base-Backbone interact. energy: -0.001 local terms energy: -153.559919 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -49.078 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: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -579.588369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.588369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.914311 (E_RNA) where: Base-Base interactions energy: -426.027 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.161 local terms energy: -153.726337 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -584.891737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.891737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.288927 (E_RNA) where: Base-Base interactions energy: -439.413 where: short stacking energy: -172.153 Base-Backbone interact. energy: -0.001 local terms energy: -145.875517 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -48.817 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: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -569.159448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.159448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.604855 (E_RNA) where: Base-Base interactions energy: -425.260 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.042 local terms energy: -144.302598 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -46.491 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: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -568.713282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.713282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.210300 (E_RNA) where: Base-Base interactions energy: -421.591 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.001 local terms energy: -147.618205 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -47.070 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: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -563.457079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.457079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.712867 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.006 local terms energy: -149.032039 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -482.932671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.932671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.913633 (E_RNA) where: Base-Base interactions energy: -375.700 where: short stacking energy: -142.154 Base-Backbone interact. energy: 0.287 local terms energy: -109.501234 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -36.254 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: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -509.013267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.013267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.789790 (E_RNA) where: Base-Base interactions energy: -372.669 where: short stacking energy: -142.188 Base-Backbone interact. energy: -0.160 local terms energy: -136.960917 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -38.862 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: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -610.615992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.615992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.876564 (E_RNA) where: Base-Base interactions energy: -449.060 where: short stacking energy: -178.477 Base-Backbone interact. energy: -0.061 local terms energy: -161.756009 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -604.773063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.773063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.921720 (E_RNA) where: Base-Base interactions energy: -444.612 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.001 local terms energy: -160.308773 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -49.870 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: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -587.363051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.363051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.594428 (E_RNA) where: Base-Base interactions energy: -427.183 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.004 local terms energy: -160.407023 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -584.748436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.748436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.938760 (E_RNA) where: Base-Base interactions energy: -427.293 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.003 local terms energy: -158.038264 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -573.031153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.031153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.461503 (E_RNA) where: Base-Base interactions energy: -425.093 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.003 local terms energy: -148.365275 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -576.641762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.641762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.089641 (E_RNA) where: Base-Base interactions energy: -417.825 where: short stacking energy: -159.202 Base-Backbone interact. energy: -0.001 local terms energy: -159.263379 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -566.179245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.179245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.057021 (E_RNA) where: Base-Base interactions energy: -411.355 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.003 local terms energy: -155.698807 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -564.190380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.190380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.918189 (E_RNA) where: Base-Base interactions energy: -421.258 where: short stacking energy: -155.002 Base-Backbone interact. energy: -0.001 local terms energy: -143.659290 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -497.879853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.879853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.745933 (E_RNA) where: Base-Base interactions energy: -370.870 where: short stacking energy: -136.136 Base-Backbone interact. energy: 0.993 local terms energy: -129.868965 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -492.597271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.597271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.020188 (E_RNA) where: Base-Base interactions energy: -364.234 where: short stacking energy: -134.178 Base-Backbone interact. energy: -0.095 local terms energy: -129.690538 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -609.449185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.449185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.234359 (E_RNA) where: Base-Base interactions energy: -442.633 where: short stacking energy: -172.132 Base-Backbone interact. energy: -0.001 local terms energy: -167.600811 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -596.223642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.223642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.544149 (E_RNA) where: Base-Base interactions energy: -443.012 where: short stacking energy: -173.207 Base-Backbone interact. energy: -0.042 local terms energy: -154.859769 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -599.711288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.711288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.952681 (E_RNA) where: Base-Base interactions energy: -444.072 where: short stacking energy: -173.882 Base-Backbone interact. energy: -0.003 local terms energy: -155.877842 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -581.379072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.379072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.516227 (E_RNA) where: Base-Base interactions energy: -430.780 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.072 local terms energy: -150.664641 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -575.943255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.943255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.195629 (E_RNA) where: Base-Base interactions energy: -433.277 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.137 local terms energy: -142.781642 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -48.452 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: 221 Temperature: 1.150000 Total energy: -579.289232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.289232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.690327 (E_RNA) where: Base-Base interactions energy: -426.247 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.007 local terms energy: -153.802887 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -563.717848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.717848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.982987 (E_RNA) where: Base-Base interactions energy: -427.684 where: short stacking energy: -169.641 Base-Backbone interact. energy: -0.001 local terms energy: -136.298297 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -47.298 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: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -570.410485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.410485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.713434 (E_RNA) where: Base-Base interactions energy: -429.626 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.053 local terms energy: -141.034792 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -48.959 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: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -500.432726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.432726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.336320 (E_RNA) where: Base-Base interactions energy: -373.796 where: short stacking energy: -143.169 Base-Backbone interact. energy: 6.750 local terms energy: -136.290734 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 2.904 (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: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -492.085104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.085104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.701652 (E_RNA) where: Base-Base interactions energy: -358.162 where: short stacking energy: -128.962 Base-Backbone interact. energy: -0.674 local terms energy: -135.866211 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -611.392683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.392683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.524525 (E_RNA) where: Base-Base interactions energy: -451.207 where: short stacking energy: -176.610 Base-Backbone interact. energy: -0.043 local terms energy: -160.275195 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -609.875159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.875159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.101575 (E_RNA) where: Base-Base interactions energy: -447.646 where: short stacking energy: -175.914 Base-Backbone interact. energy: -0.690 local terms energy: -163.723964 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.959 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -595.662162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.662162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.853141 (E_RNA) where: Base-Base interactions energy: -442.636 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.291 local terms energy: -152.926466 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -587.304042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.304042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.101178 (E_RNA) where: Base-Base interactions energy: -438.491 where: short stacking energy: -173.212 Base-Backbone interact. energy: -0.004 local terms energy: -150.318417 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -581.636155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.636155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.849029 (E_RNA) where: Base-Base interactions energy: -433.597 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.000 local terms energy: -148.251348 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -572.226481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.226481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.432906 (E_RNA) where: Base-Base interactions energy: -433.853 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.031 local terms energy: -142.610699 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -566.143408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.143408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.318558 (E_RNA) where: Base-Base interactions energy: -429.872 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.006 local terms energy: -136.440625 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -48.678 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: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -571.728670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.728670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.062255 (E_RNA) where: Base-Base interactions energy: -425.505 where: short stacking energy: -169.713 Base-Backbone interact. energy: -0.006 local terms energy: -146.550950 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -497.631384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.631384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.064663 (E_RNA) where: Base-Base interactions energy: -368.931 where: short stacking energy: -138.114 Base-Backbone interact. energy: -0.042 local terms energy: -133.092321 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -483.542387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.542387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.529270 (E_RNA) where: Base-Base interactions energy: -367.350 where: short stacking energy: -137.779 Base-Backbone interact. energy: -0.096 local terms energy: -118.083327 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -606.735402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.735402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.137927 (E_RNA) where: Base-Base interactions energy: -447.399 where: short stacking energy: -168.673 Base-Backbone interact. energy: -0.001 local terms energy: -159.738085 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -611.306959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.306959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.558972 (E_RNA) where: Base-Base interactions energy: -450.401 where: short stacking energy: -172.382 Base-Backbone interact. energy: -0.631 local terms energy: -160.527058 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -594.214412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.214412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.399376 (E_RNA) where: Base-Base interactions energy: -439.702 where: short stacking energy: -171.841 Base-Backbone interact. energy: -0.000 local terms energy: -154.873547 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -586.656864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.656864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.980998 (E_RNA) where: Base-Base interactions energy: -435.674 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.001 local terms energy: -151.305957 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -586.886538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.886538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.249797 (E_RNA) where: Base-Base interactions energy: -425.545 where: short stacking energy: -159.392 Base-Backbone interact. energy: -0.179 local terms energy: -161.714774 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -575.925715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.925715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.325549 (E_RNA) where: Base-Base interactions energy: -424.754 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.002 local terms energy: -151.569941 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -48.858 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: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -566.500384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.500384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.846346 (E_RNA) where: Base-Base interactions energy: -414.185 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.017 local terms energy: -154.670730 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -565.667878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.667878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.790865 (E_RNA) where: Base-Base interactions energy: -424.221 where: short stacking energy: -166.064 Base-Backbone interact. energy: -0.003 local terms energy: -141.567435 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -47.272 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: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -487.910798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.910798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.517282 (E_RNA) where: Base-Base interactions energy: -374.967 where: short stacking energy: -141.067 Base-Backbone interact. energy: 3.713 local terms energy: -122.262989 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -481.919106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.919106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.046785 (E_RNA) where: Base-Base interactions energy: -353.204 where: short stacking energy: -140.017 Base-Backbone interact. energy: -0.223 local terms energy: -131.620393 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -37.217 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: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -608.519131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.519131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.682826 (E_RNA) where: Base-Base interactions energy: -443.787 where: short stacking energy: -174.400 Base-Backbone interact. energy: -0.012 local terms energy: -164.883637 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -50.874 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: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -598.640322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.640322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.909890 (E_RNA) where: Base-Base interactions energy: -436.885 where: short stacking energy: -170.991 Base-Backbone interact. energy: -0.005 local terms energy: -162.019129 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -603.636322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.636322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.793164 (E_RNA) where: Base-Base interactions energy: -432.856 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.002 local terms energy: -170.934816 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -51.976 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: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -589.791276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.791276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.848864 (E_RNA) where: Base-Base interactions energy: -441.103 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.042 local terms energy: -151.065873 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.362 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -581.404451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.404451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.758505 (E_RNA) where: Base-Base interactions energy: -432.465 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.000 local terms energy: -149.293731 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -574.170413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.170413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.037772 (E_RNA) where: Base-Base interactions energy: -431.040 where: short stacking energy: -173.897 Base-Backbone interact. energy: -0.001 local terms energy: -144.060177 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -567.416768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.416768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.710335 (E_RNA) where: Base-Base interactions energy: -422.056 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.862 local terms energy: -144.792417 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -47.625 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: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -570.391604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.391604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.810842 (E_RNA) where: Base-Base interactions energy: -428.344 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.002 local terms energy: -142.465469 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -51.848 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: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -504.538180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.538180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.763637 (E_RNA) where: Base-Base interactions energy: -372.412 where: short stacking energy: -144.303 Base-Backbone interact. energy: 0.450 local terms energy: -134.802315 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -471.419652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.419652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.535787 (E_RNA) where: Base-Base interactions energy: -348.635 where: short stacking energy: -130.453 Base-Backbone interact. energy: -0.250 local terms energy: -132.650892 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 10.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -611.908205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.908205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.962755 (E_RNA) where: Base-Base interactions energy: -439.703 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.586 local terms energy: -171.674086 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -50.518 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: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -604.639532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.639532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.798264 (E_RNA) where: Base-Base interactions energy: -441.962 where: short stacking energy: -172.341 Base-Backbone interact. energy: -0.001 local terms energy: -162.836095 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -588.386673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.386673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.690954 (E_RNA) where: Base-Base interactions energy: -438.907 where: short stacking energy: -175.427 Base-Backbone interact. energy: -0.002 local terms energy: -149.781953 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -49.601 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: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -594.127848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.127848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.491953 (E_RNA) where: Base-Base interactions energy: -433.139 where: short stacking energy: -171.371 Base-Backbone interact. energy: -0.169 local terms energy: -161.183131 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -51.658 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: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -583.197661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.197661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.624039 (E_RNA) where: Base-Base interactions energy: -418.814 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.291 local terms energy: -164.519909 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -50.795 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: 225 Temperature: 1.150000 Total energy: -576.106360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.106360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.597599 (E_RNA) where: Base-Base interactions energy: -424.890 where: short stacking energy: -169.672 Base-Backbone interact. energy: -0.011 local terms energy: -151.696384 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -564.561702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.561702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.763083 (E_RNA) where: Base-Base interactions energy: -417.949 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.003 local terms energy: -146.810629 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -557.619954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.619954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.695349 (E_RNA) where: Base-Base interactions energy: -413.802 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.142 local terms energy: -146.546029 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -497.576269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.576269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.954617 (E_RNA) where: Base-Base interactions energy: -377.763 where: short stacking energy: -145.833 Base-Backbone interact. energy: -0.205 local terms energy: -120.986968 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -485.638917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.638917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.593514 (E_RNA) where: Base-Base interactions energy: -356.072 where: short stacking energy: -140.537 Base-Backbone interact. energy: -2.026 local terms energy: -129.979915 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -603.384948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.384948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.595271 (E_RNA) where: Base-Base interactions energy: -445.971 where: short stacking energy: -173.489 Base-Backbone interact. energy: -0.189 local terms energy: -157.638794 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -603.523806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.523806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.598650 (E_RNA) where: Base-Base interactions energy: -437.397 where: short stacking energy: -171.700 Base-Backbone interact. energy: -0.026 local terms energy: -166.176227 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -608.433413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.433413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.055479 (E_RNA) where: Base-Base interactions energy: -444.693 where: short stacking energy: -172.505 Base-Backbone interact. energy: -0.003 local terms energy: -165.310543 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -586.855419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.855419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.339615 (E_RNA) where: Base-Base interactions energy: -426.596 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.123 local terms energy: -160.620980 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -593.287244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.287244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.670404 (E_RNA) where: Base-Base interactions energy: -430.373 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.005 local terms energy: -163.291889 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -53.197 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: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -572.905099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.905099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.007342 (E_RNA) where: Base-Base interactions energy: -427.958 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.005 local terms energy: -145.043855 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -47.235 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: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -571.322801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.322801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.743760 (E_RNA) where: Base-Base interactions energy: -428.344 where: short stacking energy: -171.346 Base-Backbone interact. energy: -0.002 local terms energy: -143.398054 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -49.502 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: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -558.807676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.807676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.932352 (E_RNA) where: Base-Base interactions energy: -419.152 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.014 local terms energy: -142.770096 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -481.388691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.388691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.495605 (E_RNA) where: Base-Base interactions energy: -365.406 where: short stacking energy: -132.497 Base-Backbone interact. energy: -0.145 local terms energy: -119.943780 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -489.263988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.263988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.488516 (E_RNA) where: Base-Base interactions energy: -356.519 where: short stacking energy: -135.636 Base-Backbone interact. energy: -0.395 local terms energy: -133.575392 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -37.389 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: -608.549535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.549535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.777044 (E_RNA) where: Base-Base interactions energy: -446.423 where: short stacking energy: -174.181 Base-Backbone interact. energy: -0.003 local terms energy: -163.071098 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -612.682324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.682324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.892560 (E_RNA) where: Base-Base interactions energy: -441.510 where: short stacking energy: -172.021 Base-Backbone interact. energy: -0.000 local terms energy: -171.381839 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -49.308 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: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -603.262744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.262744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.461060 (E_RNA) where: Base-Base interactions energy: -434.738 where: short stacking energy: -172.673 Base-Backbone interact. energy: -0.000 local terms energy: -168.723095 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -591.258333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.258333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.449646 (E_RNA) where: Base-Base interactions energy: -434.106 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.001 local terms energy: -157.343016 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -577.588080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.588080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.716175 (E_RNA) where: Base-Base interactions energy: -429.517 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.291 local terms energy: -147.908574 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -577.447009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.447009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.918280 (E_RNA) where: Base-Base interactions energy: -421.660 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.581 local terms energy: -155.677684 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -562.545781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.545781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.404850 (E_RNA) where: Base-Base interactions energy: -417.572 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.044 local terms energy: -146.259644 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -562.689912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.689912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.094446 (E_RNA) where: Base-Base interactions energy: -423.899 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.157 local terms energy: -139.039189 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -489.044242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.044242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.122540 (E_RNA) where: Base-Base interactions energy: -360.876 where: short stacking energy: -133.271 Base-Backbone interact. energy: -0.631 local terms energy: -130.614972 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -487.906276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.906276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.207378 (E_RNA) where: Base-Base interactions energy: -354.976 where: short stacking energy: -130.752 Base-Backbone interact. energy: -0.156 local terms energy: -135.075409 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -40.581 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: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -609.047867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.047867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.125775 (E_RNA) where: Base-Base interactions energy: -442.922 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.004 local terms energy: -166.350578 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -606.782168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.782168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.969740 (E_RNA) where: Base-Base interactions energy: -446.140 where: short stacking energy: -170.397 Base-Backbone interact. energy: -0.000 local terms energy: -160.829753 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -600.839741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.839741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.966823 (E_RNA) where: Base-Base interactions energy: -440.791 where: short stacking energy: -172.690 Base-Backbone interact. energy: -0.041 local terms energy: -160.134995 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -49.998 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: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -603.709290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.709290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.966902 (E_RNA) where: Base-Base interactions energy: -439.041 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.574 local terms energy: -164.352033 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -587.852856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.852856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.204601 (E_RNA) where: Base-Base interactions energy: -436.187 where: short stacking energy: -170.398 Base-Backbone interact. energy: -0.289 local terms energy: -151.728163 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -49.309 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: 228 Temperature: 1.150000 Total energy: -576.175652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.175652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.395330 (E_RNA) where: Base-Base interactions energy: -418.264 where: short stacking energy: -160.231 Base-Backbone interact. energy: -0.008 local terms energy: -158.123655 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -566.457134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.457134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.691653 (E_RNA) where: Base-Base interactions energy: -426.787 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.001 local terms energy: -139.903084 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -556.843360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.843360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.411154 (E_RNA) where: Base-Base interactions energy: -412.171 where: short stacking energy: -155.410 Base-Backbone interact. energy: -0.159 local terms energy: -145.538040 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -511.903846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.903846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.224999 (E_RNA) where: Base-Base interactions energy: -388.771 where: short stacking energy: -141.932 Base-Backbone interact. energy: 1.249 local terms energy: -127.703495 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -484.206770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.206770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.436975 (E_RNA) where: Base-Base interactions energy: -352.793 where: short stacking energy: -123.686 Base-Backbone interact. energy: -0.000 local terms energy: -133.643455 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -606.380541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.380541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.608101 (E_RNA) where: Base-Base interactions energy: -441.537 where: short stacking energy: -174.451 Base-Backbone interact. energy: -0.041 local terms energy: -165.030449 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -607.062324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.062324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.291513 (E_RNA) where: Base-Base interactions energy: -442.146 where: short stacking energy: -172.142 Base-Backbone interact. energy: -0.007 local terms energy: -165.137696 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -600.743069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.743069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.970526 (E_RNA) where: Base-Base interactions energy: -444.070 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.001 local terms energy: -157.638339 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -591.396196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.396196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.541298 (E_RNA) where: Base-Base interactions energy: -440.957 where: short stacking energy: -168.571 Base-Backbone interact. energy: -0.001 local terms energy: -150.584005 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -47.106 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: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -593.163683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.163683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.426769 (E_RNA) where: Base-Base interactions energy: -432.363 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.123 local terms energy: -160.940135 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -571.309725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.309725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.936892 (E_RNA) where: Base-Base interactions energy: -419.523 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.092 local terms energy: -152.322181 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -566.593324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.593324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.790009 (E_RNA) where: Base-Base interactions energy: -425.686 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.002 local terms energy: -141.102457 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -505.209632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.209632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.993159 (E_RNA) where: Base-Base interactions energy: -388.049 where: short stacking energy: -139.520 Base-Backbone interact. energy: 0.901 local terms energy: -119.658419 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -543.183702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.183702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.515751 (E_RNA) where: Base-Base interactions energy: -409.018 where: short stacking energy: -153.450 Base-Backbone interact. energy: -0.021 local terms energy: -136.386136 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -465.212336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.212336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.952224 (E_RNA) where: Base-Base interactions energy: -341.557 where: short stacking energy: -128.124 Base-Backbone interact. energy: -0.706 local terms energy: -128.689308 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 5.740 (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: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -611.630434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.630434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.706572 (E_RNA) where: Base-Base interactions energy: -442.430 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.042 local terms energy: -169.234396 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -610.934540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.934540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.050119 (E_RNA) where: Base-Base interactions energy: -441.015 where: short stacking energy: -170.741 Base-Backbone interact. energy: -0.280 local terms energy: -169.755394 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -601.713133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.713133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.830951 (E_RNA) where: Base-Base interactions energy: -440.700 where: short stacking energy: -171.306 Base-Backbone interact. energy: -0.001 local terms energy: -161.130097 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -52.251 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: 230 Temperature: 1.050000 Total energy: -591.745471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.745471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.017801 (E_RNA) where: Base-Base interactions energy: -435.261 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.004 local terms energy: -156.752367 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -572.587022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.587022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.699885 (E_RNA) where: Base-Base interactions energy: -427.362 where: short stacking energy: -163.037 Base-Backbone interact. energy: -0.001 local terms energy: -145.336719 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -576.303470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.303470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.557764 (E_RNA) where: Base-Base interactions energy: -425.344 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.003 local terms energy: -151.210854 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -580.163670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.163670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.363885 (E_RNA) where: Base-Base interactions energy: -429.953 where: short stacking energy: -168.583 Base-Backbone interact. energy: -0.001 local terms energy: -150.410347 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -498.273410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.273410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.133619 (E_RNA) where: Base-Base interactions energy: -373.411 where: short stacking energy: -138.954 Base-Backbone interact. energy: -0.004 local terms energy: -131.255097 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -550.676918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.676918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.759457 (E_RNA) where: Base-Base interactions energy: -411.881 where: short stacking energy: -158.207 Base-Backbone interact. energy: -0.003 local terms energy: -139.174372 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -464.021640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.021640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.353770 (E_RNA) where: Base-Base interactions energy: -355.687 where: short stacking energy: -138.401 Base-Backbone interact. energy: -0.629 local terms energy: -111.038349 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -12.984 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 3.332 (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: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -616.586892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.586892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.809226 (E_RNA) where: Base-Base interactions energy: -450.300 where: short stacking energy: -174.629 Base-Backbone interact. energy: -0.174 local terms energy: -166.335276 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -600.783975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.783975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.804993 (E_RNA) where: Base-Base interactions energy: -439.630 where: short stacking energy: -172.693 Base-Backbone interact. energy: -0.002 local terms energy: -161.172879 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -51.783 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: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -596.057054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.057054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.236015 (E_RNA) where: Base-Base interactions energy: -441.990 where: short stacking energy: -172.635 Base-Backbone interact. energy: -0.122 local terms energy: -154.123506 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -49.319 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: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -586.018521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.018521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.719261 (E_RNA) where: Base-Base interactions energy: -434.161 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.001 local terms energy: -152.556866 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -574.446520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.446520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.860261 (E_RNA) where: Base-Base interactions energy: -438.335 where: short stacking energy: -170.991 Base-Backbone interact. energy: -0.001 local terms energy: -136.676663 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -565.896037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.896037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.276913 (E_RNA) where: Base-Base interactions energy: -413.323 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.000 local terms energy: -152.953423 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -46.689 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: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -566.518641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.518641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.731587 (E_RNA) where: Base-Base interactions energy: -426.110 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.021 local terms energy: -140.600973 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -51.780 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: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -551.773506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.773506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.486431 (E_RNA) where: Base-Base interactions energy: -421.145 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.047 local terms energy: -132.690457 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -505.469011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.469011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.774697 (E_RNA) where: Base-Base interactions energy: -387.806 where: short stacking energy: -144.374 Base-Backbone interact. energy: 1.603 local terms energy: -119.570870 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -463.941795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.941795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.911173 (E_RNA) where: Base-Base interactions energy: -341.396 where: short stacking energy: -127.932 Base-Backbone interact. energy: -0.823 local terms energy: -125.692334 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -617.167562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.167562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.192835 (E_RNA) where: Base-Base interactions energy: -452.215 where: short stacking energy: -177.673 Base-Backbone interact. energy: -0.002 local terms energy: -164.975635 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -607.249257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.249257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.468187 (E_RNA) where: Base-Base interactions energy: -447.003 where: short stacking energy: -176.744 Base-Backbone interact. energy: -0.044 local terms energy: -160.421400 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -608.290729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.290729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.739757 (E_RNA) where: Base-Base interactions energy: -445.205 where: short stacking energy: -173.082 Base-Backbone interact. energy: -0.032 local terms energy: -163.502457 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -50.243 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: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -589.089763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.089763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.457085 (E_RNA) where: Base-Base interactions energy: -429.966 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.017 local terms energy: -159.474525 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -49.897 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: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -578.846943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.846943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.244466 (E_RNA) where: Base-Base interactions energy: -423.906 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.000 local terms energy: -155.338522 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -576.934249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.934249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.035445 (E_RNA) where: Base-Base interactions energy: -431.480 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.001 local terms energy: -146.279129 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -562.167443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.167443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.561851 (E_RNA) where: Base-Base interactions energy: -416.593 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.004 local terms energy: -145.964611 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -47.469 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: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -550.712040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.712040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.087374 (E_RNA) where: Base-Base interactions energy: -414.691 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.490 local terms energy: -138.218467 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -502.568714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.568714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.158180 (E_RNA) where: Base-Base interactions energy: -372.993 where: short stacking energy: -137.453 Base-Backbone interact. energy: -0.159 local terms energy: -130.074955 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -488.527966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.527966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.223557 (E_RNA) where: Base-Base interactions energy: -370.451 where: short stacking energy: -140.041 Base-Backbone interact. energy: 0.166 local terms energy: -126.938197 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 8.696 (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: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -611.587179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.587179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.705975 (E_RNA) where: Base-Base interactions energy: -441.796 where: short stacking energy: -175.154 Base-Backbone interact. energy: -0.006 local terms energy: -169.903450 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -600.748123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.748123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.015783 (E_RNA) where: Base-Base interactions energy: -441.342 where: short stacking energy: -173.325 Base-Backbone interact. energy: -0.001 local terms energy: -160.643193 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.268 (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: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -600.028866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.028866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.066703 (E_RNA) where: Base-Base interactions energy: -435.200 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.003 local terms energy: -164.863625 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -591.012669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.012669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.468115 (E_RNA) where: Base-Base interactions energy: -437.963 where: short stacking energy: -169.626 Base-Backbone interact. energy: -0.006 local terms energy: -153.498725 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -582.141176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.141176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.292288 (E_RNA) where: Base-Base interactions energy: -429.419 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.001 local terms energy: -152.872424 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -49.587 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: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -577.315107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.315107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.645256 (E_RNA) where: Base-Base interactions energy: -423.646 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.003 local terms energy: -153.996371 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -563.118455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.118455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.338172 (E_RNA) where: Base-Base interactions energy: -417.404 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.001 local terms energy: -145.933361 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -556.388659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.388659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.641991 (E_RNA) where: Base-Base interactions energy: -418.251 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.002 local terms energy: -138.852095 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -500.448336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.448336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.061607 (E_RNA) where: Base-Base interactions energy: -368.416 where: short stacking energy: -142.201 Base-Backbone interact. energy: -0.246 local terms energy: -136.552521 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -509.575931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.575931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.487124 (E_RNA) where: Base-Base interactions energy: -375.718 where: short stacking energy: -139.257 Base-Backbone interact. energy: -1.397 local terms energy: -133.371841 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -614.461776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.461776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.614081 (E_RNA) where: Base-Base interactions energy: -445.251 where: short stacking energy: -173.563 Base-Backbone interact. energy: -0.000 local terms energy: -171.582121 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -605.618620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.618620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.059293 (E_RNA) where: Base-Base interactions energy: -433.310 where: short stacking energy: -170.254 Base-Backbone interact. energy: -0.002 local terms energy: -172.747175 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -605.059182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.059182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.227705 (E_RNA) where: Base-Base interactions energy: -433.720 where: short stacking energy: -173.335 Base-Backbone interact. energy: -0.021 local terms energy: -171.486886 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -52.542 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: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -590.528387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.528387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.919744 (E_RNA) where: Base-Base interactions energy: -434.109 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.001 local terms energy: -156.809440 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -48.805 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: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -586.370900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.370900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.115900 (E_RNA) where: Base-Base interactions energy: -427.621 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.002 local terms energy: -159.492983 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -49.156 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: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -573.882626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.882626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.030517 (E_RNA) where: Base-Base interactions energy: -434.615 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.012 local terms energy: -139.403278 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -50.424 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: 234 Temperature: 1.200000 Total energy: -553.445799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.445799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.711439 (E_RNA) where: Base-Base interactions energy: -413.409 where: short stacking energy: -152.659 Base-Backbone interact. energy: -0.009 local terms energy: -140.669783 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -560.035379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.035379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.849041 (E_RNA) where: Base-Base interactions energy: -411.031 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.001 local terms energy: -150.231090 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.814 (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: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -493.936547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.936547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.600238 (E_RNA) where: Base-Base interactions energy: -371.406 where: short stacking energy: -146.532 Base-Backbone interact. energy: -0.164 local terms energy: -129.029720 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -497.874759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.874759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.433401 (E_RNA) where: Base-Base interactions energy: -371.494 where: short stacking energy: -143.036 Base-Backbone interact. energy: -0.802 local terms energy: -126.659427 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -611.009902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.009902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.166707 (E_RNA) where: Base-Base interactions energy: -449.026 where: short stacking energy: -176.427 Base-Backbone interact. energy: -0.001 local terms energy: -164.269327 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.130 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -600.729967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.729967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.452811 (E_RNA) where: Base-Base interactions energy: -437.875 where: short stacking energy: -167.046 Base-Backbone interact. energy: -0.000 local terms energy: -163.577709 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -51.036 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: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -602.468999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.468999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.743759 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.000 local terms energy: -173.412470 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -590.118827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.118827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.401025 (E_RNA) where: Base-Base interactions energy: -435.836 where: short stacking energy: -164.445 Base-Backbone interact. energy: -0.042 local terms energy: -154.523048 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -48.731 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: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -579.053145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.053145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.347207 (E_RNA) where: Base-Base interactions energy: -432.795 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.001 local terms energy: -146.550856 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -47.981 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: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -563.469146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.469146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.677820 (E_RNA) where: Base-Base interactions energy: -419.630 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.001 local terms energy: -144.046709 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -44.429 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -555.615124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.615124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.999592 (E_RNA) where: Base-Base interactions energy: -413.420 where: short stacking energy: -158.373 Base-Backbone interact. energy: -0.021 local terms energy: -142.558091 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -47.190 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: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -567.678691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.678691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.318821 (E_RNA) where: Base-Base interactions energy: -418.852 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.000 local terms energy: -150.297221 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -506.845297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.845297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.600137 (E_RNA) where: Base-Base interactions energy: -370.905 where: short stacking energy: -143.149 Base-Backbone interact. energy: -0.341 local terms energy: -138.354049 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 2.755 (S_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: 235 Temperature: 1.350000 Total energy: -508.976854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.976854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.721606 (E_RNA) where: Base-Base interactions energy: -384.565 where: short stacking energy: -147.403 Base-Backbone interact. energy: -0.071 local terms energy: -125.815197 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -600.792606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.792606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.977613 (E_RNA) where: Base-Base interactions energy: -438.542 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.000 local terms energy: -162.434834 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -51.142 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: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -604.488188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.488188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.786623 (E_RNA) where: Base-Base interactions energy: -443.388 where: short stacking energy: -171.650 Base-Backbone interact. energy: -0.001 local terms energy: -162.807553 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -604.861975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.861975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.203246 (E_RNA) where: Base-Base interactions energy: -441.808 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.000 local terms energy: -163.395348 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -50.113 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: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -589.767211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.767211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.909868 (E_RNA) where: Base-Base interactions energy: -435.295 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.000 local terms energy: -154.614247 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -49.019 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: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -589.661683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.661683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.945970 (E_RNA) where: Base-Base interactions energy: -429.671 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.022 local terms energy: -160.252468 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -50.255 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: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -577.731664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.731664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.079382 (E_RNA) where: Base-Base interactions energy: -428.180 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.128 local terms energy: -149.771029 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -565.409944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.409944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.629768 (E_RNA) where: Base-Base interactions energy: -427.707 where: short stacking energy: -166.112 Base-Backbone interact. energy: -0.054 local terms energy: -140.259942 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.392 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -568.983075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.983075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.316211 (E_RNA) where: Base-Base interactions energy: -428.092 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.148 local terms energy: -141.075790 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -47.810 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: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -499.271094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.271094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.775135 (E_RNA) where: Base-Base interactions energy: -364.518 where: short stacking energy: -138.119 Base-Backbone interact. energy: -1.338 local terms energy: -137.918961 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -499.100970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.100970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.621290 (E_RNA) where: Base-Base interactions energy: -370.303 where: short stacking energy: -127.730 Base-Backbone interact. energy: -0.003 local terms energy: -129.314992 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -611.745050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.745050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.090904 (E_RNA) where: Base-Base interactions energy: -443.022 where: short stacking energy: -173.575 Base-Backbone interact. energy: -0.281 local terms energy: -168.788073 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -616.845882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.845882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.973854 (E_RNA) where: Base-Base interactions energy: -441.340 where: short stacking energy: -171.739 Base-Backbone interact. energy: -0.001 local terms energy: -175.641758 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -598.370449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.370449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.715823 (E_RNA) where: Base-Base interactions energy: -434.724 where: short stacking energy: -170.356 Base-Backbone interact. energy: -0.042 local terms energy: -163.950107 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -601.078941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.078941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.261491 (E_RNA) where: Base-Base interactions energy: -437.602 where: short stacking energy: -170.185 Base-Backbone interact. energy: -0.292 local terms energy: -163.367345 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -50.059 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: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -586.442659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.442659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.618794 (E_RNA) where: Base-Base interactions energy: -431.672 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.002 local terms energy: -154.944236 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -577.795061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.795061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.953513 (E_RNA) where: Base-Base interactions energy: -427.577 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.283 local terms energy: -150.093224 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -575.145274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.145274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.607654 (E_RNA) where: Base-Base interactions energy: -431.403 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.252 local terms energy: -146.984345 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -563.015636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.015636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.412092 (E_RNA) where: Base-Base interactions energy: -415.644 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.042 local terms energy: -147.726006 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -49.442 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: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -487.634077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.634077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.489841 (E_RNA) where: Base-Base interactions energy: -360.699 where: short stacking energy: -132.888 Base-Backbone interact. energy: 0.470 local terms energy: -131.260894 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -485.563659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.563659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.441068 (E_RNA) where: Base-Base interactions energy: -367.507 where: short stacking energy: -137.993 Base-Backbone interact. energy: -1.540 local terms energy: -119.393894 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -615.805216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.805216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.078956 (E_RNA) where: Base-Base interactions energy: -449.671 where: short stacking energy: -176.898 Base-Backbone interact. energy: -0.241 local terms energy: -166.807383 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -607.857069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.857069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.097885 (E_RNA) where: Base-Base interactions energy: -440.675 where: short stacking energy: -173.971 Base-Backbone interact. energy: -0.002 local terms energy: -167.420345 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -52.013 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: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -599.202722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.202722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.417515 (E_RNA) where: Base-Base interactions energy: -439.383 where: short stacking energy: -169.614 Base-Backbone interact. energy: -0.001 local terms energy: -160.033413 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -591.536576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.536576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.018480 (E_RNA) where: Base-Base interactions energy: -424.217 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.587 local terms energy: -167.214980 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -585.215138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.215138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.488029 (E_RNA) where: Base-Base interactions energy: -435.533 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.003 local terms energy: -149.951707 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -46.673 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: 238 Temperature: 1.150000 Total energy: -580.403366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.403366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.933083 (E_RNA) where: Base-Base interactions energy: -427.468 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.588 local terms energy: -152.877450 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -48.196 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: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -568.286089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.286089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.396570 (E_RNA) where: Base-Base interactions energy: -426.622 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.000 local terms energy: -141.774513 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -48.734 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: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -566.588164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.588164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.063953 (E_RNA) where: Base-Base interactions energy: -423.225 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.013 local terms energy: -143.826600 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -49.626 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: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -484.088287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.088287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.943267 (E_RNA) where: Base-Base interactions energy: -364.552 where: short stacking energy: -131.114 Base-Backbone interact. energy: -0.045 local terms energy: -126.347024 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -496.628275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.628275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.336877 (E_RNA) where: Base-Base interactions energy: -364.192 where: short stacking energy: -133.287 Base-Backbone interact. energy: -0.298 local terms energy: -137.762095 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -607.753515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.753515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.118600 (E_RNA) where: Base-Base interactions energy: -448.188 where: short stacking energy: -174.224 Base-Backbone interact. energy: -0.000 local terms energy: -161.145173 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -612.220533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.220533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.382053 (E_RNA) where: Base-Base interactions energy: -442.491 where: short stacking energy: -173.636 Base-Backbone interact. energy: -0.001 local terms energy: -169.890576 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -48.684 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: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -605.249737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.249737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.597591 (E_RNA) where: Base-Base interactions energy: -442.267 where: short stacking energy: -174.330 Base-Backbone interact. energy: -0.001 local terms energy: -163.329920 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -596.435214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.435214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.955091 (E_RNA) where: Base-Base interactions energy: -436.308 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.002 local terms energy: -160.644813 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -52.380 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: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -595.226476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.226476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.814753 (E_RNA) where: Base-Base interactions energy: -438.573 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.001 local terms energy: -157.240845 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -49.861 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: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -575.418193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.418193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.810041 (E_RNA) where: Base-Base interactions energy: -426.718 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.002 local terms energy: -149.090338 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -560.633734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.633734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.417397 (E_RNA) where: Base-Base interactions energy: -418.978 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.000 local terms energy: -142.439147 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -561.315237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.315237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.674725 (E_RNA) where: Base-Base interactions energy: -417.634 where: short stacking energy: -162.504 Base-Backbone interact. energy: -0.240 local terms energy: -143.800852 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -476.144522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.144522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.275718 (E_RNA) where: Base-Base interactions energy: -358.394 where: short stacking energy: -138.099 Base-Backbone interact. energy: -0.188 local terms energy: -120.863614 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -497.046903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.046903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.534794 (E_RNA) where: Base-Base interactions energy: -377.080 where: short stacking energy: -136.700 Base-Backbone interact. energy: -1.822 local terms energy: -119.785267 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -610.295781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.295781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.554246 (E_RNA) where: Base-Base interactions energy: -443.803 where: short stacking energy: -174.927 Base-Backbone interact. energy: -0.240 local terms energy: -167.111703 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -601.509851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.509851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.669797 (E_RNA) where: Base-Base interactions energy: -440.438 where: short stacking energy: -174.911 Base-Backbone interact. energy: -0.242 local terms energy: -160.989766 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -604.203797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.203797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.558203 (E_RNA) where: Base-Base interactions energy: -438.581 where: short stacking energy: -172.103 Base-Backbone interact. energy: -0.003 local terms energy: -165.974327 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -52.029 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: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -584.459941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.459941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.128297 (E_RNA) where: Base-Base interactions energy: -418.759 where: short stacking energy: -161.078 Base-Backbone interact. energy: -0.005 local terms energy: -166.364767 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -587.682818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.682818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.774725 (E_RNA) where: Base-Base interactions energy: -427.389 where: short stacking energy: -165.230 Base-Backbone interact. energy: -0.122 local terms energy: -160.263351 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -51.584 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: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -583.555838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.555838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.684390 (E_RNA) where: Base-Base interactions energy: -434.302 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.002 local terms energy: -149.381033 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -566.308313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.308313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.740696 (E_RNA) where: Base-Base interactions energy: -424.990 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.001 local terms energy: -141.750080 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -570.119745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.119745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.360211 (E_RNA) where: Base-Base interactions energy: -420.069 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.003 local terms energy: -150.287827 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -503.848855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.848855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.719197 (E_RNA) where: Base-Base interactions energy: -365.015 where: short stacking energy: -135.911 Base-Backbone interact. energy: -0.917 local terms energy: -138.787501 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -470.768351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.768351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.355756 (E_RNA) where: Base-Base interactions energy: -354.546 where: short stacking energy: -136.497 Base-Backbone interact. energy: -0.102 local terms energy: -121.352705 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -607.428047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.428047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.705751 (E_RNA) where: Base-Base interactions energy: -437.195 where: short stacking energy: -170.584 Base-Backbone interact. energy: -0.042 local terms energy: -170.469635 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -53.738 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -604.419489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.419489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.050528 (E_RNA) where: Base-Base interactions energy: -442.178 where: short stacking energy: -173.162 Base-Backbone interact. energy: -0.041 local terms energy: -162.831756 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -51.397 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: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -595.277884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.277884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.574125 (E_RNA) where: Base-Base interactions energy: -431.513 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.003 local terms energy: -164.057692 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -51.984 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: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -589.911982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.911982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.296374 (E_RNA) where: Base-Base interactions energy: -436.205 where: short stacking energy: -169.362 Base-Backbone interact. energy: -0.000 local terms energy: -154.090976 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -47.927 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: 241 Temperature: 1.100000 Total energy: -583.711015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.711015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.908335 (E_RNA) where: Base-Base interactions energy: -424.046 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.004 local terms energy: -159.858811 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -578.384154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.384154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.649283 (E_RNA) where: Base-Base interactions energy: -441.268 where: short stacking energy: -176.264 Base-Backbone interact. energy: -0.576 local terms energy: -136.804926 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -576.954412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.954412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.386154 (E_RNA) where: Base-Base interactions energy: -421.538 where: short stacking energy: -162.845 Base-Backbone interact. energy: -0.011 local terms energy: -155.999077 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -562.093591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.093591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.502605 (E_RNA) where: Base-Base interactions energy: -422.156 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.140 local terms energy: -140.743583 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -508.528720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.528720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.564295 (E_RNA) where: Base-Base interactions energy: -383.659 where: short stacking energy: -145.924 Base-Backbone interact. energy: -0.613 local terms energy: -125.292711 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -488.607224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.607224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.912407 (E_RNA) where: Base-Base interactions energy: -356.773 where: short stacking energy: -137.531 Base-Backbone interact. energy: -0.459 local terms energy: -137.680011 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 6.305 (S_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: 242 Temperature: 0.900000 Total energy: -617.076362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.076362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.152778 (E_RNA) where: Base-Base interactions energy: -450.166 where: short stacking energy: -171.917 Base-Backbone interact. energy: -0.002 local terms energy: -166.985047 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -599.442861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.442861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.624406 (E_RNA) where: Base-Base interactions energy: -436.234 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.001 local terms energy: -163.388682 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -48.911 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: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -607.118016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.118016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.610062 (E_RNA) where: Base-Base interactions energy: -435.540 where: short stacking energy: -172.703 Base-Backbone interact. energy: -0.002 local terms energy: -172.067968 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -584.207506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.207506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.411383 (E_RNA) where: Base-Base interactions energy: -425.241 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.000 local terms energy: -159.169980 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -588.737586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.737586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.871843 (E_RNA) where: Base-Base interactions energy: -442.213 where: short stacking energy: -174.604 Base-Backbone interact. energy: -0.001 local terms energy: -147.026377 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -576.814170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.814170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.260020 (E_RNA) where: Base-Base interactions energy: -423.254 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.042 local terms energy: -153.963943 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -48.518 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: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -573.683113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.683113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.070524 (E_RNA) where: Base-Base interactions energy: -420.431 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.122 local terms energy: -155.110499 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -566.768294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.768294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.902085 (E_RNA) where: Base-Base interactions energy: -416.083 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.122 local terms energy: -150.697263 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -507.933333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.933333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.440819 (E_RNA) where: Base-Base interactions energy: -382.319 where: short stacking energy: -138.175 Base-Backbone interact. energy: 3.677 local terms energy: -129.798621 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -528.520221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.520221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.148148 (E_RNA) where: Base-Base interactions energy: -392.717 where: short stacking energy: -149.999 Base-Backbone interact. energy: -0.294 local terms energy: -136.137015 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -611.932621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.932621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.136269 (E_RNA) where: Base-Base interactions energy: -440.327 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.000 local terms energy: -171.808539 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -52.257 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: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -606.457011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.457011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.535812 (E_RNA) where: Base-Base interactions energy: -439.810 where: short stacking energy: -172.466 Base-Backbone interact. energy: -0.014 local terms energy: -166.711616 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.765 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: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -594.360342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.360342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.910621 (E_RNA) where: Base-Base interactions energy: -436.129 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.418 local terms energy: -158.363424 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -48.745 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: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -585.533505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.533505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.724509 (E_RNA) where: Base-Base interactions energy: -436.523 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.212 local terms energy: -148.990129 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -576.686704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.686704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.961723 (E_RNA) where: Base-Base interactions energy: -426.158 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.004 local terms energy: -150.800292 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -570.672077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.672077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.013292 (E_RNA) where: Base-Base interactions energy: -428.265 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.160 local terms energy: -143.560148 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -574.519416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.519416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.782379 (E_RNA) where: Base-Base interactions energy: -427.131 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.019 local terms energy: -147.632193 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -572.498886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.498886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.058895 (E_RNA) where: Base-Base interactions energy: -424.075 where: short stacking energy: -167.556 Base-Backbone interact. energy: -0.413 local terms energy: -148.571087 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -49.467 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: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -503.874609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.874609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.061798 (E_RNA) where: Base-Base interactions energy: -371.831 where: short stacking energy: -146.045 Base-Backbone interact. energy: 0.263 local terms energy: -133.493444 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -550.686453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.686453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.893063 (E_RNA) where: Base-Base interactions energy: -407.591 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.002 local terms energy: -143.300134 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -618.330398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.330398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.354068 (E_RNA) where: Base-Base interactions energy: -453.660 where: short stacking energy: -174.900 Base-Backbone interact. energy: -0.001 local terms energy: -164.692813 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -605.209906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.209906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.313340 (E_RNA) where: Base-Base interactions energy: -445.114 where: short stacking energy: -174.663 Base-Backbone interact. energy: -0.003 local terms energy: -160.196548 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -51.360 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: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -600.854293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.854293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.117078 (E_RNA) where: Base-Base interactions energy: -440.940 where: short stacking energy: -173.160 Base-Backbone interact. energy: -0.000 local terms energy: -160.514994 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -589.057882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.057882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.148320 (E_RNA) where: Base-Base interactions energy: -442.263 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.001 local terms energy: -146.884592 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -50.700 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: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -580.580699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.580699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.863117 (E_RNA) where: Base-Base interactions energy: -428.729 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.291 local terms energy: -151.843182 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -49.117 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: 244 Temperature: 1.150000 Total energy: -588.854129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.854129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.397992 (E_RNA) where: Base-Base interactions energy: -431.634 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.577 local terms energy: -157.186456 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -581.543427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.543427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.801466 (E_RNA) where: Base-Base interactions energy: -430.664 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.002 local terms energy: -151.135733 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -567.017901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.017901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.732541 (E_RNA) where: Base-Base interactions energy: -411.809 where: short stacking energy: -159.993 Base-Backbone interact. energy: -0.131 local terms energy: -155.792658 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -558.383256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.383256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.851957 (E_RNA) where: Base-Base interactions energy: -405.198 where: short stacking energy: -163.529 Base-Backbone interact. energy: -0.003 local terms energy: -153.651328 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -51.848 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: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -497.686831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.686831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.007625 (E_RNA) where: Base-Base interactions energy: -379.859 where: short stacking energy: -142.432 Base-Backbone interact. energy: 3.960 local terms energy: -122.108905 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -37.871 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: 245 Temperature: 0.900000 Total energy: -608.546593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.546593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.809811 (E_RNA) where: Base-Base interactions energy: -445.178 where: short stacking energy: -173.928 Base-Backbone interact. energy: -0.042 local terms energy: -163.589846 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -601.087114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.087114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.152728 (E_RNA) where: Base-Base interactions energy: -436.921 where: short stacking energy: -170.362 Base-Backbone interact. energy: -0.003 local terms energy: -166.296542 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -602.468929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.468929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.567815 (E_RNA) where: Base-Base interactions energy: -444.525 where: short stacking energy: -175.739 Base-Backbone interact. energy: -0.029 local terms energy: -158.013422 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -48.748 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: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -582.658323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.658323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.913412 (E_RNA) where: Base-Base interactions energy: -431.621 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.002 local terms energy: -151.290980 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -582.747393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.747393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.310159 (E_RNA) where: Base-Base interactions energy: -434.507 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.413 local terms energy: -148.390105 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -49.984 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: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -577.850427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.850427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.063492 (E_RNA) where: Base-Base interactions energy: -431.064 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.006 local terms energy: -147.239054 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -581.847377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.847377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.063320 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -167.238 Base-Backbone interact. energy: -0.290 local terms energy: -158.476010 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -552.347843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.347843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.754960 (E_RNA) where: Base-Base interactions energy: -407.262 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.708 local terms energy: -144.785414 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -47.221 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: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -558.278055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.278055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.470567 (E_RNA) where: Base-Base interactions energy: -422.166 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.000 local terms energy: -136.684627 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -493.415126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.415126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.922963 (E_RNA) where: Base-Base interactions energy: -368.311 where: short stacking energy: -127.659 Base-Backbone interact. energy: -0.931 local terms energy: -127.680805 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -599.378465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.378465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.650125 (E_RNA) where: Base-Base interactions energy: -441.051 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.042 local terms energy: -158.557722 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -607.317235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.317235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.656228 (E_RNA) where: Base-Base interactions energy: -437.384 where: short stacking energy: -170.900 Base-Backbone interact. energy: -0.001 local terms energy: -170.271588 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -600.287770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.287770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.429805 (E_RNA) where: Base-Base interactions energy: -441.720 where: short stacking energy: -173.255 Base-Backbone interact. energy: -0.005 local terms energy: -158.705482 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -49.597 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: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -594.028091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.028091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.100499 (E_RNA) where: Base-Base interactions energy: -443.778 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.136 local terms energy: -150.186960 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -50.245 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: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -580.630259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.630259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.859577 (E_RNA) where: Base-Base interactions energy: -431.222 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.004 local terms energy: -149.633016 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -576.724653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.724653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.010741 (E_RNA) where: Base-Base interactions energy: -427.017 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.042 local terms energy: -149.951844 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -49.766 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: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -558.217842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.217842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.337332 (E_RNA) where: Base-Base interactions energy: -422.102 where: short stacking energy: -163.064 Base-Backbone interact. energy: -0.012 local terms energy: -136.223774 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -47.445 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: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -554.657862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.657862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.751499 (E_RNA) where: Base-Base interactions energy: -420.371 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.003 local terms energy: -134.791313 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -560.948516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.948516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.443721 (E_RNA) where: Base-Base interactions energy: -412.347 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.003 local terms energy: -149.093829 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -508.904518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.904518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.430167 (E_RNA) where: Base-Base interactions energy: -382.447 where: short stacking energy: -141.299 Base-Backbone interact. energy: -0.452 local terms energy: -126.530902 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -36.846 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: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -608.413202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.413202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.798945 (E_RNA) where: Base-Base interactions energy: -440.387 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.002 local terms energy: -168.410236 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -612.612752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.612752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.739967 (E_RNA) where: Base-Base interactions energy: -447.540 where: short stacking energy: -174.963 Base-Backbone interact. energy: -0.001 local terms energy: -165.199600 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -51.602 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: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -596.554262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.554262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.803798 (E_RNA) where: Base-Base interactions energy: -442.717 where: short stacking energy: -172.916 Base-Backbone interact. energy: -0.001 local terms energy: -154.085972 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -589.453774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.453774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.868516 (E_RNA) where: Base-Base interactions energy: -438.020 where: short stacking energy: -169.814 Base-Backbone interact. energy: -0.007 local terms energy: -151.841082 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -572.588707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.588707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.883763 (E_RNA) where: Base-Base interactions energy: -417.663 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.289 local terms energy: -154.931692 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -49.646 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: 247 Temperature: 1.150000 Total energy: -579.820180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.820180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.254443 (E_RNA) where: Base-Base interactions energy: -420.961 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.004 local terms energy: -159.289147 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -47.035 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: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -567.911553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.911553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.478646 (E_RNA) where: Base-Base interactions energy: -424.141 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.043 local terms energy: -144.294624 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -50.832 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: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -560.875693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.875693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.260652 (E_RNA) where: Base-Base interactions energy: -408.663 where: short stacking energy: -155.000 Base-Backbone interact. energy: -0.004 local terms energy: -152.868743 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -569.454320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.454320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.960120 (E_RNA) where: Base-Base interactions energy: -425.925 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.001 local terms energy: -144.034249 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -49.895 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: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -497.180321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.180321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.458868 (E_RNA) where: Base-Base interactions energy: -375.360 where: short stacking energy: -144.521 Base-Backbone interact. energy: -0.324 local terms energy: -128.774024 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 7.279 (S_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: 248 Temperature: 0.900000 Total energy: -610.130053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.130053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.253280 (E_RNA) where: Base-Base interactions energy: -442.473 where: short stacking energy: -174.104 Base-Backbone interact. energy: -0.001 local terms energy: -167.779213 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -594.509881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.509881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.066610 (E_RNA) where: Base-Base interactions energy: -424.420 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.001 local terms energy: -170.645560 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -601.591799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.591799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.853070 (E_RNA) where: Base-Base interactions energy: -443.676 where: short stacking energy: -174.085 Base-Backbone interact. energy: -0.047 local terms energy: -158.129750 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -51.584 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: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -584.314769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.314769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.417797 (E_RNA) where: Base-Base interactions energy: -425.319 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.247 local terms energy: -158.852168 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -580.651077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.651077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.062855 (E_RNA) where: Base-Base interactions energy: -428.588 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.001 local terms energy: -152.474003 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -570.649651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.649651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.223572 (E_RNA) where: Base-Base interactions energy: -422.781 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.634 local terms energy: -147.809144 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -46.921 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: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -573.053066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.053066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.233244 (E_RNA) where: Base-Base interactions energy: -417.036 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.534 local terms energy: -155.662742 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -557.936423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.936423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.139536 (E_RNA) where: Base-Base interactions energy: -412.412 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.071 local terms energy: -147.312546 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -558.300913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.300913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.727864 (E_RNA) where: Base-Base interactions energy: -418.482 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.035 local terms energy: -140.211024 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -485.894940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.894940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.457961 (E_RNA) where: Base-Base interactions energy: -369.563 where: short stacking energy: -142.493 Base-Backbone interact. energy: -0.150 local terms energy: -117.745277 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -612.108219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.108219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.228876 (E_RNA) where: Base-Base interactions energy: -445.064 where: short stacking energy: -173.946 Base-Backbone interact. energy: -0.002 local terms energy: -167.163304 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -598.557371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.557371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.597479 (E_RNA) where: Base-Base interactions energy: -448.318 where: short stacking energy: -176.410 Base-Backbone interact. energy: -0.003 local terms energy: -150.276968 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -587.024945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.024945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.273151 (E_RNA) where: Base-Base interactions energy: -435.026 where: short stacking energy: -168.276 Base-Backbone interact. energy: 0.588 local terms energy: -152.835848 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -49.682 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: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -575.493606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.493606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.720301 (E_RNA) where: Base-Base interactions energy: -424.084 where: short stacking energy: -158.176 Base-Backbone interact. energy: -0.001 local terms energy: -151.635026 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -590.166493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.166493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.375098 (E_RNA) where: Base-Base interactions energy: -432.284 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.122 local terms energy: -157.968998 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -588.599833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.599833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.043641 (E_RNA) where: Base-Base interactions energy: -424.745 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.000 local terms energy: -164.297869 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -561.721206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.721206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.893236 (E_RNA) where: Base-Base interactions energy: -424.058 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.132 local terms energy: -137.702797 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -48.759 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: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -554.720766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.720766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.840429 (E_RNA) where: Base-Base interactions energy: -413.096 where: short stacking energy: -155.263 Base-Backbone interact. energy: -0.015 local terms energy: -141.729622 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -556.385162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.385162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.558269 (E_RNA) where: Base-Base interactions energy: -417.409 where: short stacking energy: -158.063 Base-Backbone interact. energy: 1.282 local terms energy: -140.431694 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -47.822 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: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -491.542889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.542889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.283576 (E_RNA) where: Base-Base interactions energy: -375.099 where: short stacking energy: -139.133 Base-Backbone interact. energy: 0.040 local terms energy: -117.224409 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -11.375 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -606.761664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.761664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.196726 (E_RNA) where: Base-Base interactions energy: -442.632 where: short stacking energy: -176.011 Base-Backbone interact. energy: -0.413 local terms energy: -164.152124 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -600.314138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.314138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.728538 (E_RNA) where: Base-Base interactions energy: -440.183 where: short stacking energy: -172.392 Base-Backbone interact. energy: -0.158 local terms energy: -160.388397 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -50.926 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: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -591.990216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.990216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.210623 (E_RNA) where: Base-Base interactions energy: -429.932 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.575 local terms energy: -161.703780 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -570.746216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.746216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.069033 (E_RNA) where: Base-Base interactions energy: -424.005 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.006 local terms energy: -147.058131 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -49.027 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: 250 Temperature: 1.100000 Total energy: -599.335557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.335557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.519747 (E_RNA) where: Base-Base interactions energy: -431.052 where: short stacking energy: -173.276 Base-Backbone interact. energy: -0.045 local terms energy: -169.114128 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -52.982 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -582.140680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.140680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.645212 (E_RNA) where: Base-Base interactions energy: -426.887 where: short stacking energy: -166.965 Base-Backbone interact. energy: -0.001 local terms energy: -155.756657 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -556.006998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.006998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.758652 (E_RNA) where: Base-Base interactions energy: -412.501 where: short stacking energy: -158.294 Base-Backbone interact. energy: 0.293 local terms energy: -144.549977 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -49.138 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: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -562.044467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.044467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.177102 (E_RNA) where: Base-Base interactions energy: -426.976 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.015 local terms energy: -135.186011 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -561.084098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.084098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.722500 (E_RNA) where: Base-Base interactions energy: -419.303 where: short stacking energy: -163.205 Base-Backbone interact. energy: -0.161 local terms energy: -142.258678 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -47.375 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: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -498.489214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.489214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.039109 (E_RNA) where: Base-Base interactions energy: -364.054 where: short stacking energy: -138.025 Base-Backbone interact. energy: 0.095 local terms energy: -135.079583 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -615.556848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.556848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.929426 (E_RNA) where: Base-Base interactions energy: -448.211 where: short stacking energy: -178.557 Base-Backbone interact. energy: -0.001 local terms energy: -167.717684 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -48.756 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: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -600.364007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.364007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.707506 (E_RNA) where: Base-Base interactions energy: -443.603 where: short stacking energy: -172.577 Base-Backbone interact. energy: -0.001 local terms energy: -157.103317 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -590.050510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.050510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.152727 (E_RNA) where: Base-Base interactions energy: -438.060 where: short stacking energy: -168.003 Base-Backbone interact. energy: -0.001 local terms energy: -152.091284 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -603.404844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.404844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.633340 (E_RNA) where: Base-Base interactions energy: -441.517 where: short stacking energy: -173.454 Base-Backbone interact. energy: -0.001 local terms energy: -162.115780 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -584.469439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.469439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.796154 (E_RNA) where: Base-Base interactions energy: -438.473 where: short stacking energy: -169.593 Base-Backbone interact. energy: -0.047 local terms energy: -146.275917 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -580.868574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.868574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.357330 (E_RNA) where: Base-Base interactions energy: -430.068 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.000 local terms energy: -151.288379 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -553.865105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.865105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.899632 (E_RNA) where: Base-Base interactions energy: -417.711 where: short stacking energy: -160.040 Base-Backbone interact. energy: -0.058 local terms energy: -136.130547 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -46.465 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: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -574.071263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.071263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.717223 (E_RNA) where: Base-Base interactions energy: -433.263 where: short stacking energy: -167.309 Base-Backbone interact. energy: -0.006 local terms energy: -141.447780 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -548.177882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.177882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.441010 (E_RNA) where: Base-Base interactions energy: -419.215 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.001 local terms energy: -129.225243 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -491.960250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.960250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.258182 (E_RNA) where: Base-Base interactions energy: -364.101 where: short stacking energy: -135.010 Base-Backbone interact. energy: -0.707 local terms energy: -128.449794 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -608.208267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.208267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.455848 (E_RNA) where: Base-Base interactions energy: -451.199 where: short stacking energy: -175.408 Base-Backbone interact. energy: -0.001 local terms energy: -157.255304 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -49.084 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: 252 Temperature: 0.950000 Total energy: -589.676573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.676573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.127092 (E_RNA) where: Base-Base interactions energy: -438.769 where: short stacking energy: -170.588 Base-Backbone interact. energy: -0.001 local terms energy: -151.356813 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -601.414111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.414111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.659294 (E_RNA) where: Base-Base interactions energy: -442.314 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.041 local terms energy: -159.303723 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -50.589 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: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -574.544757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.544757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.750878 (E_RNA) where: Base-Base interactions energy: -426.021 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.042 local terms energy: -149.035122 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -592.130291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.130291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.622065 (E_RNA) where: Base-Base interactions energy: -437.752 where: short stacking energy: -169.979 Base-Backbone interact. energy: -0.001 local terms energy: -154.869506 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -573.068197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.068197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.404393 (E_RNA) where: Base-Base interactions energy: -419.279 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.005 local terms energy: -154.119849 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -566.985480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.985480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.189534 (E_RNA) where: Base-Base interactions energy: -424.579 where: short stacking energy: -161.859 Base-Backbone interact. energy: -0.001 local terms energy: -142.608951 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -51.275 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: 252 Temperature: 1.250000 Total energy: -547.865289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.865289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.107323 (E_RNA) where: Base-Base interactions energy: -414.236 where: short stacking energy: -157.354 Base-Backbone interact. energy: 0.328 local terms energy: -134.199834 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -545.453424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.453424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.864925 (E_RNA) where: Base-Base interactions energy: -407.187 where: short stacking energy: -158.704 Base-Backbone interact. energy: -0.001 local terms energy: -138.677195 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -483.410013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.410013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.296085 (E_RNA) where: Base-Base interactions energy: -356.669 where: short stacking energy: -132.113 Base-Backbone interact. energy: 0.909 local terms energy: -128.536903 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.886 (S_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: 253 Temperature: 0.900000 Total energy: -602.458515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.458515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.748271 (E_RNA) where: Base-Base interactions energy: -436.344 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.001 local terms energy: -166.403342 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -603.938382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.938382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.064674 (E_RNA) where: Base-Base interactions energy: -433.257 where: short stacking energy: -169.077 Base-Backbone interact. energy: -0.123 local terms energy: -170.685585 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -594.008168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.008168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.333375 (E_RNA) where: Base-Base interactions energy: -433.746 where: short stacking energy: -171.251 Base-Backbone interact. energy: -0.000 local terms energy: -161.419056 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -576.089127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.089127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.671511 (E_RNA) where: Base-Base interactions energy: -430.630 where: short stacking energy: -171.327 Base-Backbone interact. energy: -1.076 local terms energy: -144.965010 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -579.015695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.015695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.563966 (E_RNA) where: Base-Base interactions energy: -432.412 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.290 local terms energy: -146.862247 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -50.062 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: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -565.817902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.817902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.356884 (E_RNA) where: Base-Base interactions energy: -429.874 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.010 local terms energy: -137.582570 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -565.952608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.952608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.146328 (E_RNA) where: Base-Base interactions energy: -416.438 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.009 local terms energy: -149.794071 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -557.887713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.887713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.390668 (E_RNA) where: Base-Base interactions energy: -415.357 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.127 local terms energy: -142.906443 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -49.471 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: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -547.352689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.352689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.704135 (E_RNA) where: Base-Base interactions energy: -421.868 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.072 local terms energy: -125.764125 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -476.284603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.284603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.832502 (E_RNA) where: Base-Base interactions energy: -354.659 where: short stacking energy: -132.616 Base-Backbone interact. energy: -0.546 local terms energy: -121.627409 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -34.885 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: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -619.637653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.637653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.738433 (E_RNA) where: Base-Base interactions energy: -449.149 where: short stacking energy: -174.790 Base-Backbone interact. energy: -0.001 local terms energy: -170.587940 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -50.670 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: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -601.302686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.302686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.521813 (E_RNA) where: Base-Base interactions energy: -449.173 where: short stacking energy: -173.630 Base-Backbone interact. energy: -0.009 local terms energy: -152.339996 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -584.669317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.669317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.868221 (E_RNA) where: Base-Base interactions energy: -426.821 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.123 local terms energy: -157.923983 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -50.144 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: 254 Temperature: 1.050000 Total energy: -583.378966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.378966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.897534 (E_RNA) where: Base-Base interactions energy: -437.350 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.001 local terms energy: -146.876459 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -576.031737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.031737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.166769 (E_RNA) where: Base-Base interactions energy: -432.356 where: short stacking energy: -168.137 Base-Backbone interact. energy: -0.160 local terms energy: -143.833329 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -572.190051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.190051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.356954 (E_RNA) where: Base-Base interactions energy: -435.619 where: short stacking energy: -171.480 Base-Backbone interact. energy: -0.001 local terms energy: -136.737643 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -10.507 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -49.329 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: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -569.235068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.235068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.393774 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -167.468 Base-Backbone interact. energy: -0.027 local terms energy: -142.522192 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -564.819625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.819625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.380588 (E_RNA) where: Base-Base interactions energy: -418.423 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.009 local terms energy: -146.948155 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -48.043 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: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -541.674225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.674225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.151936 (E_RNA) where: Base-Base interactions energy: -393.703 where: short stacking energy: -148.893 Base-Backbone interact. energy: -0.003 local terms energy: -148.445961 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -488.718663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.718663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.401894 (E_RNA) where: Base-Base interactions energy: -372.023 where: short stacking energy: -142.054 Base-Backbone interact. energy: 4.077 local terms energy: -126.456241 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -612.177714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.177714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.374962 (E_RNA) where: Base-Base interactions energy: -445.324 where: short stacking energy: -173.903 Base-Backbone interact. energy: -0.002 local terms energy: -167.048968 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -50.776 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: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -598.954576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.954576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.005579 (E_RNA) where: Base-Base interactions energy: -440.943 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.001 local terms energy: -158.061382 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -596.187858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.187858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.821268 (E_RNA) where: Base-Base interactions energy: -436.808 where: short stacking energy: -173.685 Base-Backbone interact. energy: -0.001 local terms energy: -161.052499 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -578.726605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.726605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.039918 (E_RNA) where: Base-Base interactions energy: -424.753 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.002 local terms energy: -154.437573 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -583.734185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.734185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.815941 (E_RNA) where: Base-Base interactions energy: -432.073 where: short stacking energy: -171.837 Base-Backbone interact. energy: -0.003 local terms energy: -151.739496 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -47.873 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: 255 Temperature: 1.150000 Total energy: -573.673338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.673338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.037659 (E_RNA) where: Base-Base interactions energy: -421.905 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.509 local terms energy: -151.623720 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -580.583252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.583252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.797750 (E_RNA) where: Base-Base interactions energy: -427.208 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.172 local terms energy: -153.417312 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -50.832 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: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -552.090342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.090342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.226273 (E_RNA) where: Base-Base interactions energy: -412.352 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.044 local terms energy: -139.830874 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -48.930 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: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -554.383587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.383587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.987720 (E_RNA) where: Base-Base interactions energy: -406.421 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.005 local terms energy: -149.737720 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -480.135930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.135930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.942148 (E_RNA) where: Base-Base interactions energy: -359.023 where: short stacking energy: -131.525 Base-Backbone interact. energy: -2.188 local terms energy: -122.731015 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 3.806 (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: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -614.344515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.344515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.443030 (E_RNA) where: Base-Base interactions energy: -446.486 where: short stacking energy: -173.932 Base-Backbone interact. energy: -0.000 local terms energy: -167.956530 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -50.371 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: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -593.179383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.179383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.562578 (E_RNA) where: Base-Base interactions energy: -439.632 where: short stacking energy: -171.541 Base-Backbone interact. energy: -0.011 local terms energy: -153.919250 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -48.811 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: 256 Temperature: 1.000000 Total energy: -590.442931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.442931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.762825 (E_RNA) where: Base-Base interactions energy: -432.628 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.168 local terms energy: -157.966993 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -589.042426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.042426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.159266 (E_RNA) where: Base-Base interactions energy: -437.362 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.260 local terms energy: -151.538091 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -51.042 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: 256 Temperature: 1.100000 Total energy: -580.104436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.104436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.323050 (E_RNA) where: Base-Base interactions energy: -433.786 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.004 local terms energy: -146.532925 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -51.447 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: 256 Temperature: 1.150000 Total energy: -579.875779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.875779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.259349 (E_RNA) where: Base-Base interactions energy: -435.005 where: short stacking energy: -170.791 Base-Backbone interact. energy: -0.215 local terms energy: -145.039132 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -578.437864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.437864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.963261 (E_RNA) where: Base-Base interactions energy: -431.531 where: short stacking energy: -171.797 Base-Backbone interact. energy: -0.250 local terms energy: -147.182171 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -48.549 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: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -567.146841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.146841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.551165 (E_RNA) where: Base-Base interactions energy: -420.047 where: short stacking energy: -158.623 Base-Backbone interact. energy: -0.004 local terms energy: -147.499595 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -49.466 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: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -555.437667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.437667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.653796 (E_RNA) where: Base-Base interactions energy: -408.175 where: short stacking energy: -154.761 Base-Backbone interact. energy: -0.008 local terms energy: -147.470317 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -504.627122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.627122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.391274 (E_RNA) where: Base-Base interactions energy: -374.109 where: short stacking energy: -142.039 Base-Backbone interact. energy: -0.924 local terms energy: -130.358073 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -35.042 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: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -615.129672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.129672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.276008 (E_RNA) where: Base-Base interactions energy: -446.827 where: short stacking energy: -169.696 Base-Backbone interact. energy: -0.001 local terms energy: -168.448239 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -600.186790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.186790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.373560 (E_RNA) where: Base-Base interactions energy: -434.443 where: short stacking energy: -170.391 Base-Backbone interact. energy: -0.004 local terms energy: -165.926386 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -50.109 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: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -588.721112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.721112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.981877 (E_RNA) where: Base-Base interactions energy: -433.981 where: short stacking energy: -173.005 Base-Backbone interact. energy: -0.057 local terms energy: -154.943576 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -48.838 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: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -588.255157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.255157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.401738 (E_RNA) where: Base-Base interactions energy: -435.787 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.042 local terms energy: -152.572753 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -46.812 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: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -581.023954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.023954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.475839 (E_RNA) where: Base-Base interactions energy: -439.437 where: short stacking energy: -171.505 Base-Backbone interact. energy: -0.001 local terms energy: -142.038180 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -47.291 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: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -579.952093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.952093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.194100 (E_RNA) where: Base-Base interactions energy: -430.672 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.001 local terms energy: -150.039318 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -561.586697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.586697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.288970 (E_RNA) where: Base-Base interactions energy: -411.866 where: short stacking energy: -156.835 Base-Backbone interact. energy: -0.043 local terms energy: -150.380012 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -50.206 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: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -552.582068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.582068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.146495 (E_RNA) where: Base-Base interactions energy: -415.239 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.045 local terms energy: -137.940162 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -552.316055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.316055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.583787 (E_RNA) where: Base-Base interactions energy: -420.535 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.029 local terms energy: -132.019850 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -488.949976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.949976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.734184 (E_RNA) where: Base-Base interactions energy: -375.366 where: short stacking energy: -140.278 Base-Backbone interact. energy: -1.693 local terms energy: -120.674967 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 8.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -625.741826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.741826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.996934 (E_RNA) where: Base-Base interactions energy: -452.086 where: short stacking energy: -176.296 Base-Backbone interact. energy: -0.002 local terms energy: -173.908568 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -50.550 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: 258 Temperature: 0.950000 Total energy: -587.976140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.976140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.242699 (E_RNA) where: Base-Base interactions energy: -442.928 where: short stacking energy: -173.709 Base-Backbone interact. energy: -0.004 local terms energy: -145.603614 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -584.369946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.369946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.717007 (E_RNA) where: Base-Base interactions energy: -438.929 where: short stacking energy: -170.932 Base-Backbone interact. energy: -0.001 local terms energy: -145.787500 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -585.891833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.891833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.310943 (E_RNA) where: Base-Base interactions energy: -437.647 where: short stacking energy: -172.303 Base-Backbone interact. energy: -0.006 local terms energy: -148.657641 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -587.676506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.676506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.164036 (E_RNA) where: Base-Base interactions energy: -423.841 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.000 local terms energy: -164.933020 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -586.160684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.160684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.584243 (E_RNA) where: Base-Base interactions energy: -426.503 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.159 local terms energy: -160.200124 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -563.334993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.334993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.960402 (E_RNA) where: Base-Base interactions energy: -419.669 where: short stacking energy: -166.665 Base-Backbone interact. energy: -0.827 local terms energy: -144.740475 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -567.363557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.363557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.134676 (E_RNA) where: Base-Base interactions energy: -409.984 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.743 local terms energy: -157.407645 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -563.898181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.898181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.356560 (E_RNA) where: Base-Base interactions energy: -411.650 where: short stacking energy: -157.532 Base-Backbone interact. energy: -0.302 local terms energy: -152.405087 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -483.118010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.118010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.295796 (E_RNA) where: Base-Base interactions energy: -370.249 where: short stacking energy: -139.178 Base-Backbone interact. energy: 1.685 local terms energy: -120.731713 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -614.732782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.732782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.981321 (E_RNA) where: Base-Base interactions energy: -449.827 where: short stacking energy: -179.589 Base-Backbone interact. energy: -0.001 local terms energy: -165.153912 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -51.480 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: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -589.146138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.146138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.247823 (E_RNA) where: Base-Base interactions energy: -433.732 where: short stacking energy: -165.530 Base-Backbone interact. energy: -0.239 local terms energy: -155.276490 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -584.375611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.375611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.591161 (E_RNA) where: Base-Base interactions energy: -431.345 where: short stacking energy: -165.400 Base-Backbone interact. energy: -0.003 local terms energy: -153.966197 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -577.981515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.981515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.045873 (E_RNA) where: Base-Base interactions energy: -434.142 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.021 local terms energy: -144.180274 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -584.464671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.464671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.708485 (E_RNA) where: Base-Base interactions energy: -425.446 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.001 local terms energy: -159.261536 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -50.582 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: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -585.474883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.474883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.815702 (E_RNA) where: Base-Base interactions energy: -429.965 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.156 local terms energy: -155.842283 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -577.639844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.639844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.290449 (E_RNA) where: Base-Base interactions energy: -428.937 where: short stacking energy: -173.915 Base-Backbone interact. energy: -0.001 local terms energy: -149.351903 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -556.888924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.888924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.332992 (E_RNA) where: Base-Base interactions energy: -408.519 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.329 local terms energy: -148.484774 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -544.972990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.972990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.594341 (E_RNA) where: Base-Base interactions energy: -403.338 where: short stacking energy: -153.826 Base-Backbone interact. energy: 0.467 local terms energy: -142.723747 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -480.709598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.709598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.278658 (E_RNA) where: Base-Base interactions energy: -375.041 where: short stacking energy: -142.727 Base-Backbone interact. energy: 0.639 local terms energy: -109.876575 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -11.682 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -609.480256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.480256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.682375 (E_RNA) where: Base-Base interactions energy: -438.646 where: short stacking energy: -171.730 Base-Backbone interact. energy: -0.001 local terms energy: -171.034729 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -596.980830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.980830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.000734 (E_RNA) where: Base-Base interactions energy: -431.021 where: short stacking energy: -167.763 Base-Backbone interact. energy: -0.001 local terms energy: -165.979254 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -587.142068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.142068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.501726 (E_RNA) where: Base-Base interactions energy: -424.660 where: short stacking energy: -160.473 Base-Backbone interact. energy: -0.009 local terms energy: -162.833360 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -585.110776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.110776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.557341 (E_RNA) where: Base-Base interactions energy: -435.396 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.249 local terms energy: -150.023024 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -588.834359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.834359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.199169 (E_RNA) where: Base-Base interactions energy: -440.067 where: short stacking energy: -172.481 Base-Backbone interact. energy: -0.001 local terms energy: -149.131779 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -48.031 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: 260 Temperature: 1.150000 Total energy: -572.769622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.769622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.902501 (E_RNA) where: Base-Base interactions energy: -424.401 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.002 local terms energy: -148.499382 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -569.448258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.448258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.964597 (E_RNA) where: Base-Base interactions energy: -427.062 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.004 local terms energy: -142.898983 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -568.885505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.885505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.528578 (E_RNA) where: Base-Base interactions energy: -423.617 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.003 local terms energy: -145.908468 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -48.383 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: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -556.310303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.310303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.562284 (E_RNA) where: Base-Base interactions energy: -416.769 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.001 local terms energy: -139.792860 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -46.319 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: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -488.353823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.353823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.642542 (E_RNA) where: Base-Base interactions energy: -367.735 where: short stacking energy: -140.021 Base-Backbone interact. energy: 0.637 local terms energy: -123.544821 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -42.949 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: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -599.099241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.099241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.411682 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -172.552 Base-Backbone interact. energy: -0.000 local terms energy: -164.312082 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -51.205 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: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -601.857671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.857671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.003522 (E_RNA) where: Base-Base interactions energy: -436.457 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.000 local terms energy: -165.550988 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -592.211056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.211056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.241307 (E_RNA) where: Base-Base interactions energy: -435.142 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.001 local terms energy: -157.098042 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -48.851 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: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -585.031032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.031032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.168177 (E_RNA) where: Base-Base interactions energy: -434.203 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.453 local terms energy: -150.512028 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -580.265382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.265382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.832811 (E_RNA) where: Base-Base interactions energy: -436.028 where: short stacking energy: -171.475 Base-Backbone interact. energy: -0.401 local terms energy: -144.403564 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -47.979 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: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -573.203987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.203987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.606495 (E_RNA) where: Base-Base interactions energy: -421.067 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.004 local terms energy: -152.535004 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -46.471 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: 261 Temperature: 1.200000 Total energy: -572.983773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.983773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.192374 (E_RNA) where: Base-Base interactions energy: -424.426 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.011 local terms energy: -148.755372 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -559.635334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.635334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.500444 (E_RNA) where: Base-Base interactions energy: -419.630 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.399 local terms energy: -140.471209 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -564.615640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.615640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.746705 (E_RNA) where: Base-Base interactions energy: -424.614 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.042 local terms energy: -140.090286 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -497.771833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.771833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.419400 (E_RNA) where: Base-Base interactions energy: -379.590 where: short stacking energy: -144.071 Base-Backbone interact. energy: 0.021 local terms energy: -122.850694 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -611.319795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.319795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.715389 (E_RNA) where: Base-Base interactions energy: -440.126 where: short stacking energy: -171.994 Base-Backbone interact. energy: 0.528 local terms energy: -172.520550 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -603.143116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.143116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.456562 (E_RNA) where: Base-Base interactions energy: -437.111 where: short stacking energy: -169.426 Base-Backbone interact. energy: -0.000 local terms energy: -166.345361 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -50.591 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: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -592.529481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.529481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.715684 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -171.702 Base-Backbone interact. energy: -0.013 local terms energy: -156.887290 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -584.119148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.119148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.189467 (E_RNA) where: Base-Base interactions energy: -426.801 where: short stacking energy: -168.741 Base-Backbone interact. energy: -0.002 local terms energy: -157.386623 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -586.019578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.019578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.515594 (E_RNA) where: Base-Base interactions energy: -429.226 where: short stacking energy: -168.841 Base-Backbone interact. energy: -0.001 local terms energy: -157.288657 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -50.019 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: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -573.775425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.775425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.031730 (E_RNA) where: Base-Base interactions energy: -436.097 where: short stacking energy: -173.691 Base-Backbone interact. energy: -0.206 local terms energy: -137.728358 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -572.508750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.508750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.858943 (E_RNA) where: Base-Base interactions energy: -424.484 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.002 local terms energy: -148.372120 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -49.090 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: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -557.960262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.960262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.395444 (E_RNA) where: Base-Base interactions energy: -409.785 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.003 local terms energy: -148.607418 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -50.054 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: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -547.358407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.358407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.538059 (E_RNA) where: Base-Base interactions energy: -418.906 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.002 local terms energy: -128.629447 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -487.909515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.909515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.073602 (E_RNA) where: Base-Base interactions energy: -369.824 where: short stacking energy: -135.377 Base-Backbone interact. energy: 1.189 local terms energy: -120.437774 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -607.238718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.238718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.279044 (E_RNA) where: Base-Base interactions energy: -446.299 where: short stacking energy: -175.014 Base-Backbone interact. energy: -0.005 local terms energy: -161.306317 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -603.640560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.640560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.818669 (E_RNA) where: Base-Base interactions energy: -444.029 where: short stacking energy: -172.417 Base-Backbone interact. energy: -0.001 local terms energy: -159.788024 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -595.908477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.908477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.965454 (E_RNA) where: Base-Base interactions energy: -440.125 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.000 local terms energy: -155.839863 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -52.128 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: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -583.944798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.944798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.140090 (E_RNA) where: Base-Base interactions energy: -437.273 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.000 local terms energy: -146.867397 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -48.600 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: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -576.302660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.302660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.502065 (E_RNA) where: Base-Base interactions energy: -429.139 where: short stacking energy: -168.981 Base-Backbone interact. energy: -0.004 local terms energy: -147.358539 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -575.431251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.431251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.575574 (E_RNA) where: Base-Base interactions energy: -426.448 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.001 local terms energy: -149.125822 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -51.481 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: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -561.459550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.459550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.009073 (E_RNA) where: Base-Base interactions energy: -415.804 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.490 local terms energy: -146.168460 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -558.588745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.588745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.875337 (E_RNA) where: Base-Base interactions energy: -412.866 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.005 local terms energy: -146.005295 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -556.105281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.105281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.481349 (E_RNA) where: Base-Base interactions energy: -412.096 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.001 local terms energy: -144.383489 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -486.716866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.716866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.372902 (E_RNA) where: Base-Base interactions energy: -357.263 where: short stacking energy: -132.931 Base-Backbone interact. energy: 0.177 local terms energy: -130.287074 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -36.130 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: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -608.173286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.173286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.436091 (E_RNA) where: Base-Base interactions energy: -451.467 where: short stacking energy: -176.865 Base-Backbone interact. energy: -0.000 local terms energy: -157.399653 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -610.221051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.221051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.529848 (E_RNA) where: Base-Base interactions energy: -450.584 where: short stacking energy: -176.340 Base-Backbone interact. energy: -0.004 local terms energy: -159.943844 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.309 (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: 264 Temperature: 1.000000 Total energy: -603.269909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.269909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.335073 (E_RNA) where: Base-Base interactions energy: -440.045 where: short stacking energy: -172.927 Base-Backbone interact. energy: -0.002 local terms energy: -163.288010 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -49.502 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: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -593.953077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.953077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.226362 (E_RNA) where: Base-Base interactions energy: -433.439 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.001 local terms energy: -160.786818 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -586.936759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.936759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.323636 (E_RNA) where: Base-Base interactions energy: -439.025 where: short stacking energy: -170.264 Base-Backbone interact. energy: -0.127 local terms energy: -148.171900 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -583.043700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.043700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.245223 (E_RNA) where: Base-Base interactions energy: -430.327 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.001 local terms energy: -152.916602 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -553.752717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.752717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.042015 (E_RNA) where: Base-Base interactions energy: -415.436 where: short stacking energy: -156.963 Base-Backbone interact. energy: -0.020 local terms energy: -138.585633 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -47.746 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: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -553.263194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.263194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.318550 (E_RNA) where: Base-Base interactions energy: -409.209 where: short stacking energy: -155.413 Base-Backbone interact. energy: -0.003 local terms energy: -144.107071 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -45.146 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: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -546.004008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.004008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.450252 (E_RNA) where: Base-Base interactions energy: -405.791 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.006 local terms energy: -140.653923 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -49.277 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: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -469.956096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.956096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.065876 (E_RNA) where: Base-Base interactions energy: -342.596 where: short stacking energy: -125.955 Base-Backbone interact. energy: -0.847 local terms energy: -129.623605 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -608.728329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.728329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.785443 (E_RNA) where: Base-Base interactions energy: -442.393 where: short stacking energy: -171.737 Base-Backbone interact. energy: -0.001 local terms energy: -166.873767 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -599.034498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.034498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.323614 (E_RNA) where: Base-Base interactions energy: -439.076 where: short stacking energy: -170.462 Base-Backbone interact. energy: -0.000 local terms energy: -161.121652 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -605.961222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.961222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.102046 (E_RNA) where: Base-Base interactions energy: -443.948 where: short stacking energy: -171.335 Base-Backbone interact. energy: -0.002 local terms energy: -162.151587 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -590.211619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.211619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.535262 (E_RNA) where: Base-Base interactions energy: -430.641 where: short stacking energy: -165.725 Base-Backbone interact. energy: 0.518 local terms energy: -160.412059 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -575.628402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.628402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.159667 (E_RNA) where: Base-Base interactions energy: -424.318 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.003 local terms energy: -151.838993 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -563.058325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.058325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.539135 (E_RNA) where: Base-Base interactions energy: -416.251 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.009 local terms energy: -147.278946 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -563.972302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.972302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.338137 (E_RNA) where: Base-Base interactions energy: -417.941 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.002 local terms energy: -146.395595 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -549.322201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.322201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.218209 (E_RNA) where: Base-Base interactions energy: -415.500 where: short stacking energy: -166.142 Base-Backbone interact. energy: -0.031 local terms energy: -134.687648 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -46.612 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: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -544.113413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.113413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.512564 (E_RNA) where: Base-Base interactions energy: -400.820 where: short stacking energy: -152.609 Base-Backbone interact. energy: -0.001 local terms energy: -143.691425 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -465.981751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.981751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.345005 (E_RNA) where: Base-Base interactions energy: -355.030 where: short stacking energy: -128.980 Base-Backbone interact. energy: 0.797 local terms energy: -123.111944 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 11.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -614.067696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.067696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.267299 (E_RNA) where: Base-Base interactions energy: -443.135 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.628 local terms energy: -170.504263 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -599.197447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.197447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.499630 (E_RNA) where: Base-Base interactions energy: -434.353 where: short stacking energy: -168.805 Base-Backbone interact. energy: -0.000 local terms energy: -165.828887 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -597.999138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.999138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.384827 (E_RNA) where: Base-Base interactions energy: -429.623 where: short stacking energy: -171.062 Base-Backbone interact. energy: -0.005 local terms energy: -168.756216 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -53.076 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -593.164557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.164557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.500930 (E_RNA) where: Base-Base interactions energy: -439.579 where: short stacking energy: -169.752 Base-Backbone interact. energy: -0.395 local terms energy: -153.527107 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -48.433 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: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -571.496266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.496266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.954676 (E_RNA) where: Base-Base interactions energy: -419.458 where: short stacking energy: -160.163 Base-Backbone interact. energy: -0.346 local terms energy: -152.150963 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -572.119280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.119280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.773776 (E_RNA) where: Base-Base interactions energy: -415.586 where: short stacking energy: -155.585 Base-Backbone interact. energy: -0.001 local terms energy: -157.186917 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -49.598 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: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -559.450577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.450577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.633948 (E_RNA) where: Base-Base interactions energy: -424.757 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.001 local terms energy: -134.876271 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -561.537753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.537753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.898237 (E_RNA) where: Base-Base interactions energy: -419.183 where: short stacking energy: -159.787 Base-Backbone interact. energy: 0.441 local terms energy: -143.156589 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -48.916 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: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -556.973213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.973213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.176827 (E_RNA) where: Base-Base interactions energy: -411.647 where: short stacking energy: -155.381 Base-Backbone interact. energy: -0.005 local terms energy: -145.842139 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -468.033393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.033393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.818889 (E_RNA) where: Base-Base interactions energy: -349.640 where: short stacking energy: -124.929 Base-Backbone interact. energy: 3.069 local terms energy: -124.247322 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 2.785 (S_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: 267 Temperature: 0.900000 Total energy: -612.412734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.412734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.681296 (E_RNA) where: Base-Base interactions energy: -446.745 where: short stacking energy: -173.979 Base-Backbone interact. energy: -0.001 local terms energy: -165.935177 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -51.317 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: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -611.525662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.525662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.760836 (E_RNA) where: Base-Base interactions energy: -451.693 where: short stacking energy: -175.222 Base-Backbone interact. energy: -0.000 local terms energy: -160.067521 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -50.833 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: 267 Temperature: 1.000000 Total energy: -602.078544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.078544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.309793 (E_RNA) where: Base-Base interactions energy: -447.054 where: short stacking energy: -176.540 Base-Backbone interact. energy: -0.005 local terms energy: -155.646183 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -578.863864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.863864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.907854 (E_RNA) where: Base-Base interactions energy: -431.563 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.323 local terms energy: -147.021891 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -581.488082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.488082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.674869 (E_RNA) where: Base-Base interactions energy: -432.147 where: short stacking energy: -168.124 Base-Backbone interact. energy: -0.001 local terms energy: -149.656061 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -573.993170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.993170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.826959 (E_RNA) where: Base-Base interactions energy: -431.443 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.004 local terms energy: -143.380435 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -48.253 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: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -547.794559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.794559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.720841 (E_RNA) where: Base-Base interactions energy: -412.660 where: short stacking energy: -158.065 Base-Backbone interact. energy: -0.001 local terms energy: -136.059590 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -554.090618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.090618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.230710 (E_RNA) where: Base-Base interactions energy: -425.161 where: short stacking energy: -167.771 Base-Backbone interact. energy: -0.004 local terms energy: -129.065906 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -572.570569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.570569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.126885 (E_RNA) where: Base-Base interactions energy: -421.952 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.007 local terms energy: -151.168273 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -461.530316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.530316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.621599 (E_RNA) where: Base-Base interactions energy: -339.535 where: short stacking energy: -125.552 Base-Backbone interact. energy: 1.223 local terms energy: -127.308854 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -601.261423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.261423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.669708 (E_RNA) where: Base-Base interactions energy: -439.148 where: short stacking energy: -173.941 Base-Backbone interact. energy: -0.000 local terms energy: -162.521608 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -606.713857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.713857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.857298 (E_RNA) where: Base-Base interactions energy: -441.916 where: short stacking energy: -170.604 Base-Backbone interact. energy: -0.008 local terms energy: -164.932640 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -50.518 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: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -597.819846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.819846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.985249 (E_RNA) where: Base-Base interactions energy: -441.432 where: short stacking energy: -173.218 Base-Backbone interact. energy: -0.001 local terms energy: -156.552350 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -584.414412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.414412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.207447 (E_RNA) where: Base-Base interactions energy: -431.399 where: short stacking energy: -171.454 Base-Backbone interact. energy: -0.009 local terms energy: -153.799330 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -49.103 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: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -583.941264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.941264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.440585 (E_RNA) where: Base-Base interactions energy: -440.945 where: short stacking energy: -169.461 Base-Backbone interact. energy: -0.001 local terms energy: -143.493698 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -575.928272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.928272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.304587 (E_RNA) where: Base-Base interactions energy: -427.406 where: short stacking energy: -166.288 Base-Backbone interact. energy: -0.003 local terms energy: -148.896035 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -561.400128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.400128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.769269 (E_RNA) where: Base-Base interactions energy: -415.443 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.250 local terms energy: -146.458367 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -556.603554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.603554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.952915 (E_RNA) where: Base-Base interactions energy: -419.349 where: short stacking energy: -163.079 Base-Backbone interact. energy: -0.054 local terms energy: -137.549296 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -557.447488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.447488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.506675 (E_RNA) where: Base-Base interactions energy: -415.531 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.001 local terms energy: -141.974455 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -47.368 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: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -489.253011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.253011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.759025 (E_RNA) where: Base-Base interactions energy: -370.481 where: short stacking energy: -132.737 Base-Backbone interact. energy: 0.217 local terms energy: -122.494793 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -604.191446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.191446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.522605 (E_RNA) where: Base-Base interactions energy: -440.325 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.002 local terms energy: -164.195040 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -604.056177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.056177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.250582 (E_RNA) where: Base-Base interactions energy: -442.551 where: short stacking energy: -170.343 Base-Backbone interact. energy: -0.002 local terms energy: -161.697737 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.237 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: 269 Temperature: 1.000000 Total energy: -608.114525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.114525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.274528 (E_RNA) where: Base-Base interactions energy: -443.967 where: short stacking energy: -172.728 Base-Backbone interact. energy: -0.000 local terms energy: -164.396309 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -587.531566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.531566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.023955 (E_RNA) where: Base-Base interactions energy: -428.593 where: short stacking energy: -172.972 Base-Backbone interact. energy: -0.105 local terms energy: -159.325607 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -583.688008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.688008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.195609 (E_RNA) where: Base-Base interactions energy: -423.390 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.050 local terms energy: -160.755452 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -567.643136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.643136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.731835 (E_RNA) where: Base-Base interactions energy: -416.267 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.049 local terms energy: -151.416154 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -563.273308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.273308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.343007 (E_RNA) where: Base-Base interactions energy: -422.812 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.019 local terms energy: -140.512139 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -48.784 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: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -571.342082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.342082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.731910 (E_RNA) where: Base-Base interactions energy: -424.978 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.004 local terms energy: -146.749945 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -50.389 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: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -546.866947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.866947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.522695 (E_RNA) where: Base-Base interactions energy: -400.884 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.020 local terms energy: -146.619508 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -47.382 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: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -498.202312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.202312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.021515 (E_RNA) where: Base-Base interactions energy: -371.171 where: short stacking energy: -143.337 Base-Backbone interact. energy: 6.061 local terms energy: -133.911350 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -612.311911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.311911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.596979 (E_RNA) where: Base-Base interactions energy: -440.154 where: short stacking energy: -169.947 Base-Backbone interact. energy: -0.157 local terms energy: -172.285897 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -604.643925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.643925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.828356 (E_RNA) where: Base-Base interactions energy: -444.584 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.006 local terms energy: -160.238472 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -49.527 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: 270 Temperature: 1.000000 Total energy: -596.852907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.852907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.118282 (E_RNA) where: Base-Base interactions energy: -429.280 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.002 local terms energy: -168.275307 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -586.498396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.498396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.895855 (E_RNA) where: Base-Base interactions energy: -438.726 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.131 local terms energy: -148.038298 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -581.503064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.503064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.563128 (E_RNA) where: Base-Base interactions energy: -425.420 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.004 local terms energy: -156.138980 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -577.185434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.185434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.086704 (E_RNA) where: Base-Base interactions energy: -418.866 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.001 local terms energy: -159.220501 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -48.843 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: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -563.379901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.379901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.650815 (E_RNA) where: Base-Base interactions energy: -424.007 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.116 local terms energy: -140.059966 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -552.498258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.498258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.487954 (E_RNA) where: Base-Base interactions energy: -405.229 where: short stacking energy: -157.315 Base-Backbone interact. energy: -0.177 local terms energy: -150.098582 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -485.175633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.175633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.915168 (E_RNA) where: Base-Base interactions energy: -356.011 where: short stacking energy: -126.025 Base-Backbone interact. energy: 1.121 local terms energy: -132.025193 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 1.740 (S_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: 270 Temperature: 1.350000 Total energy: -557.625596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.625596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.960910 (E_RNA) where: Base-Base interactions energy: -427.006 where: short stacking energy: -168.336 Base-Backbone interact. energy: -0.002 local terms energy: -130.952871 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -609.844431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.844431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.391566 (E_RNA) where: Base-Base interactions energy: -441.417 where: short stacking energy: -176.370 Base-Backbone interact. energy: -0.397 local terms energy: -168.577570 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -50.237 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: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -598.459599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.459599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.671212 (E_RNA) where: Base-Base interactions energy: -437.692 where: short stacking energy: -168.400 Base-Backbone interact. energy: -0.161 local terms energy: -160.818449 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -50.995 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: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -601.205231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.205231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.459456 (E_RNA) where: Base-Base interactions energy: -447.261 where: short stacking energy: -175.476 Base-Backbone interact. energy: -0.001 local terms energy: -154.198154 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -599.613019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.613019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.853363 (E_RNA) where: Base-Base interactions energy: -438.722 where: short stacking energy: -172.966 Base-Backbone interact. energy: -0.001 local terms energy: -161.683338 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -583.702729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.702729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.068223 (E_RNA) where: Base-Base interactions energy: -435.213 where: short stacking energy: -169.617 Base-Backbone interact. energy: -0.023 local terms energy: -148.832187 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -568.325754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.325754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.679377 (E_RNA) where: Base-Base interactions energy: -415.986 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.001 local terms energy: -154.578116 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -566.530243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.530243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.747562 (E_RNA) where: Base-Base interactions energy: -423.263 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.139 local terms energy: -143.345662 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -48.005 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: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -566.126924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.126924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.382097 (E_RNA) where: Base-Base interactions energy: -421.086 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.005 local terms energy: -147.178062 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -497.814000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.814000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.875623 (E_RNA) where: Base-Base interactions energy: -372.356 where: short stacking energy: -143.240 Base-Backbone interact. energy: 1.089 local terms energy: -129.609267 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -566.377186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.377186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.613151 (E_RNA) where: Base-Base interactions energy: -411.783 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.014 local terms energy: -154.816806 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -47.546 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: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -612.956470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.956470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.138060 (E_RNA) where: Base-Base interactions energy: -442.157 where: short stacking energy: -172.033 Base-Backbone interact. energy: -0.016 local terms energy: -170.965456 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -52.078 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: 272 Temperature: 0.950000 Total energy: -599.813909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.813909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.927280 (E_RNA) where: Base-Base interactions energy: -443.004 where: short stacking energy: -176.556 Base-Backbone interact. energy: -0.000 local terms energy: -156.922895 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -578.544717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.544717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.610307 (E_RNA) where: Base-Base interactions energy: -435.325 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.002 local terms energy: -145.411172 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -588.787608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.787608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.205656 (E_RNA) where: Base-Base interactions energy: -432.095 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.239 local terms energy: -156.871507 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -559.366305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.366305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.667361 (E_RNA) where: Base-Base interactions energy: -415.576 where: short stacking energy: -158.932 Base-Backbone interact. energy: -0.008 local terms energy: -144.083743 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -48.603 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: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -584.234029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.234029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.859588 (E_RNA) where: Base-Base interactions energy: -423.623 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.004 local terms energy: -161.232660 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -576.399893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.399893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.694764 (E_RNA) where: Base-Base interactions energy: -418.745 where: short stacking energy: -156.644 Base-Backbone interact. energy: -0.575 local terms energy: -157.375352 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -48.064 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: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -558.527019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.527019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.914620 (E_RNA) where: Base-Base interactions energy: -417.876 where: short stacking energy: -164.086 Base-Backbone interact. energy: -0.803 local terms energy: -140.235854 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -47.594 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: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -553.186965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.186965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.711754 (E_RNA) where: Base-Base interactions energy: -414.834 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.007 local terms energy: -138.870596 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -507.038549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.038549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.797375 (E_RNA) where: Base-Base interactions energy: -370.724 where: short stacking energy: -135.602 Base-Backbone interact. energy: -0.544 local terms energy: -136.528595 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -607.132846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.132846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.382906 (E_RNA) where: Base-Base interactions energy: -449.371 where: short stacking energy: -175.617 Base-Backbone interact. energy: -0.165 local terms energy: -157.846675 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -601.327499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.327499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.675467 (E_RNA) where: Base-Base interactions energy: -431.383 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.008 local terms energy: -170.659523 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -600.562433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.562433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.707802 (E_RNA) where: Base-Base interactions energy: -442.787 where: short stacking energy: -172.246 Base-Backbone interact. energy: -0.001 local terms energy: -157.919245 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -50.619 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: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -573.733769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.733769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.083408 (E_RNA) where: Base-Base interactions energy: -430.391 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.037 local terms energy: -143.655403 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -585.790804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.790804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.996450 (E_RNA) where: Base-Base interactions energy: -434.271 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.002 local terms energy: -151.722917 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -571.812835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.812835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.039305 (E_RNA) where: Base-Base interactions energy: -414.089 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.003 local terms energy: -157.947318 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -564.089254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.089254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.446372 (E_RNA) where: Base-Base interactions energy: -426.879 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.001 local terms energy: -137.566466 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -50.438 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: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -565.891305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.891305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.414776 (E_RNA) where: Base-Base interactions energy: -422.947 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.283 local terms energy: -143.184174 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -49.291 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: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -549.821188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.821188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.497313 (E_RNA) where: Base-Base interactions energy: -412.444 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.290 local terms energy: -137.764007 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -46.357 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: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -492.674497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.674497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.267976 (E_RNA) where: Base-Base interactions energy: -371.529 where: short stacking energy: -134.213 Base-Backbone interact. energy: 1.101 local terms energy: -122.839872 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -37.369 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: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -610.896986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.896986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.169423 (E_RNA) where: Base-Base interactions energy: -444.144 where: short stacking energy: -173.723 Base-Backbone interact. energy: -0.239 local terms energy: -166.786558 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -599.158133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.158133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.294130 (E_RNA) where: Base-Base interactions energy: -441.513 where: short stacking energy: -171.078 Base-Backbone interact. energy: -0.242 local terms energy: -157.538663 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -51.181 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: 274 Temperature: 1.000000 Total energy: -594.726033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.726033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.096051 (E_RNA) where: Base-Base interactions energy: -427.734 where: short stacking energy: -171.102 Base-Backbone interact. energy: -0.003 local terms energy: -167.359639 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -49.566 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: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -575.086020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.086020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.352302 (E_RNA) where: Base-Base interactions energy: -415.906 where: short stacking energy: -157.932 Base-Backbone interact. energy: -0.003 local terms energy: -159.595649 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -589.628924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.628924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.905181 (E_RNA) where: Base-Base interactions energy: -441.753 where: short stacking energy: -170.696 Base-Backbone interact. energy: -0.001 local terms energy: -148.151025 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -49.883 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: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -576.892115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.892115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.728421 (E_RNA) where: Base-Base interactions energy: -421.124 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.330 local terms energy: -158.492688 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -570.306431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.306431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.583060 (E_RNA) where: Base-Base interactions energy: -419.280 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.007 local terms energy: -151.296703 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -48.153 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: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -558.027930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.027930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.264119 (E_RNA) where: Base-Base interactions energy: -410.782 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.003 local terms energy: -147.479505 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -547.799530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.799530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.134729 (E_RNA) where: Base-Base interactions energy: -415.551 where: short stacking energy: -157.166 Base-Backbone interact. energy: -0.003 local terms energy: -132.580177 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -472.321170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.321170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.084869 (E_RNA) where: Base-Base interactions energy: -356.048 where: short stacking energy: -130.579 Base-Backbone interact. energy: 0.141 local terms energy: -120.177994 where: bonds (distance) C4'-P energy: -10.432 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -39.166 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: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -613.091864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.091864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.326989 (E_RNA) where: Base-Base interactions energy: -446.492 where: short stacking energy: -174.738 Base-Backbone interact. energy: -0.001 local terms energy: -166.834104 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -52.022 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: 275 Temperature: 0.950000 Total energy: -603.985300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.985300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.292604 (E_RNA) where: Base-Base interactions energy: -435.307 where: short stacking energy: -169.314 Base-Backbone interact. energy: -0.004 local terms energy: -168.981789 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -49.574 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: 275 Temperature: 1.000000 Total energy: -587.320807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.320807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.422277 (E_RNA) where: Base-Base interactions energy: -430.029 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.364 local terms energy: -157.028969 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -49.963 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: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -593.563803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.563803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.799189 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -174.700 Base-Backbone interact. energy: -0.006 local terms energy: -157.418548 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -578.193241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.193241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.652952 (E_RNA) where: Base-Base interactions energy: -431.134 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.002 local terms energy: -147.516583 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -584.911435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.911435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.175756 (E_RNA) where: Base-Base interactions energy: -426.328 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.029 local terms energy: -158.819062 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -567.221399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.221399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.534579 (E_RNA) where: Base-Base interactions energy: -417.916 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.004 local terms energy: -149.614311 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -545.216182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.216182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.317042 (E_RNA) where: Base-Base interactions energy: -409.235 where: short stacking energy: -154.868 Base-Backbone interact. energy: -0.041 local terms energy: -136.041303 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -48.599 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: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -564.516981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.516981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.901261 (E_RNA) where: Base-Base interactions energy: -427.677 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.042 local terms energy: -137.539923 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -478.600989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.600989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.156906 (E_RNA) where: Base-Base interactions energy: -355.095 where: short stacking energy: -127.465 Base-Backbone interact. energy: -0.821 local terms energy: -124.241166 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -612.125250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.125250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.513412 (E_RNA) where: Base-Base interactions energy: -445.876 where: short stacking energy: -170.718 Base-Backbone interact. energy: 0.028 local terms energy: -166.665231 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -606.013586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.013586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.292964 (E_RNA) where: Base-Base interactions energy: -441.392 where: short stacking energy: -169.742 Base-Backbone interact. energy: -0.002 local terms energy: -164.921062 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -591.718542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.718542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.903638 (E_RNA) where: Base-Base interactions energy: -435.086 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.005 local terms energy: -156.812698 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -591.137029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.137029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.638118 (E_RNA) where: Base-Base interactions energy: -434.301 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.001 local terms energy: -157.335319 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -581.463732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.463732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.742818 (E_RNA) where: Base-Base interactions energy: -424.232 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.006 local terms energy: -158.731552 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -574.646737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.646737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.768825 (E_RNA) where: Base-Base interactions energy: -418.372 where: short stacking energy: -166.667 Base-Backbone interact. energy: 4.160 local terms energy: -160.556612 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.824 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: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -555.492796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.492796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.788687 (E_RNA) where: Base-Base interactions energy: -416.385 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.157 local terms energy: -139.246112 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -563.026842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.026842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.308759 (E_RNA) where: Base-Base interactions energy: -415.187 where: short stacking energy: -168.799 Base-Backbone interact. energy: -0.012 local terms energy: -148.109973 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -47.527 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: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -559.055012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.055012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.269103 (E_RNA) where: Base-Base interactions energy: -413.152 where: short stacking energy: -160.756 Base-Backbone interact. energy: -0.014 local terms energy: -146.103195 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -478.405401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.405401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.778502 (E_RNA) where: Base-Base interactions energy: -354.408 where: short stacking energy: -131.546 Base-Backbone interact. energy: 1.817 local terms energy: -127.186998 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -602.641814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.641814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.825016 (E_RNA) where: Base-Base interactions energy: -439.433 where: short stacking energy: -175.597 Base-Backbone interact. energy: -0.008 local terms energy: -163.384053 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -50.451 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: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -610.154677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.154677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.319538 (E_RNA) where: Base-Base interactions energy: -443.712 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.000 local terms energy: -167.836081 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -600.915604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.915604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.117613 (E_RNA) where: Base-Base interactions energy: -438.488 where: short stacking energy: -175.206 Base-Backbone interact. energy: -0.001 local terms energy: -163.066299 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -594.899021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.899021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.224012 (E_RNA) where: Base-Base interactions energy: -436.720 where: short stacking energy: -173.707 Base-Backbone interact. energy: -0.002 local terms energy: -158.502447 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -52.819 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: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -588.442095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.442095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.655020 (E_RNA) where: Base-Base interactions energy: -425.629 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.254 local terms energy: -162.772621 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -572.986682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.986682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.113161 (E_RNA) where: Base-Base interactions energy: -431.160 where: short stacking energy: -169.100 Base-Backbone interact. energy: -0.001 local terms energy: -141.951906 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -49.233 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: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -572.200321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.200321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.622924 (E_RNA) where: Base-Base interactions energy: -413.907 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.002 local terms energy: -159.038903 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -566.844526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.844526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.116994 (E_RNA) where: Base-Base interactions energy: -423.163 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.006 local terms energy: -143.947705 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -49.233 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: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -560.246810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.246810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.748208 (E_RNA) where: Base-Base interactions energy: -420.255 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.001 local terms energy: -140.503486 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -481.315371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.315371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.515580 (E_RNA) where: Base-Base interactions energy: -357.544 where: short stacking energy: -144.471 Base-Backbone interact. energy: 0.252 local terms energy: -127.223091 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 3.200 (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: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -604.346511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.346511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.966004 (E_RNA) where: Base-Base interactions energy: -437.594 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.240 local terms energy: -167.629777 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -605.642848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.642848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.892599 (E_RNA) where: Base-Base interactions energy: -446.158 where: short stacking energy: -172.712 Base-Backbone interact. energy: -0.001 local terms energy: -159.733609 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -603.416907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.416907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.714557 (E_RNA) where: Base-Base interactions energy: -441.147 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.000 local terms energy: -162.566769 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -51.214 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: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -593.772345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.772345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.909603 (E_RNA) where: Base-Base interactions energy: -443.392 where: short stacking energy: -174.307 Base-Backbone interact. energy: -0.280 local terms energy: -150.237685 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -589.192085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.192085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.506168 (E_RNA) where: Base-Base interactions energy: -432.646 where: short stacking energy: -170.469 Base-Backbone interact. energy: -0.001 local terms energy: -156.858487 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -573.631077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.631077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.103086 (E_RNA) where: Base-Base interactions energy: -427.622 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.001 local terms energy: -146.479924 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -47.872 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: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -569.362321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.362321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.664497 (E_RNA) where: Base-Base interactions energy: -416.673 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.001 local terms energy: -152.990781 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -50.689 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: 278 Temperature: 1.250000 Total energy: -554.494970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.494970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.948623 (E_RNA) where: Base-Base interactions energy: -415.270 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.058 local terms energy: -139.620132 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -561.226789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.226789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.860369 (E_RNA) where: Base-Base interactions energy: -422.689 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.001 local terms energy: -139.170194 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -494.417592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.417592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.045169 (E_RNA) where: Base-Base interactions energy: -366.969 where: short stacking energy: -135.240 Base-Backbone interact. energy: 3.796 local terms energy: -133.871711 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -617.447860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.447860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.571600 (E_RNA) where: Base-Base interactions energy: -450.308 where: short stacking energy: -176.458 Base-Backbone interact. energy: -0.002 local terms energy: -167.261882 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -609.381896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.381896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.523745 (E_RNA) where: Base-Base interactions energy: -440.700 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.001 local terms energy: -168.823152 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -50.695 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: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -603.051476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.051476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.111607 (E_RNA) where: Base-Base interactions energy: -439.392 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.031 local terms energy: -163.688692 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -50.159 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: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -590.081376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.081376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.380293 (E_RNA) where: Base-Base interactions energy: -434.984 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.001 local terms energy: -155.394878 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -584.404050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.404050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.877058 (E_RNA) where: Base-Base interactions energy: -441.631 where: short stacking energy: -175.084 Base-Backbone interact. energy: -0.002 local terms energy: -143.243915 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -50.396 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: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -571.766334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.766334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.283564 (E_RNA) where: Base-Base interactions energy: -430.333 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.012 local terms energy: -141.938496 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -49.869 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: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -569.734771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.734771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.241121 (E_RNA) where: Base-Base interactions energy: -426.762 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.001 local terms energy: -143.478508 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -562.390536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.390536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.747262 (E_RNA) where: Base-Base interactions energy: -417.578 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.001 local terms energy: -147.370839 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.202 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -551.188199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.188199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.696760 (E_RNA) where: Base-Base interactions energy: -398.841 where: short stacking energy: -156.697 Base-Backbone interact. energy: -0.132 local terms energy: -152.899055 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.509 (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: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -472.880176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.880176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.813993 (E_RNA) where: Base-Base interactions energy: -342.525 where: short stacking energy: -120.586 Base-Backbone interact. energy: 0.566 local terms energy: -134.854936 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -618.401511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.401511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.452001 (E_RNA) where: Base-Base interactions energy: -448.468 where: short stacking energy: -174.066 Base-Backbone interact. energy: -0.001 local terms energy: -169.983536 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -601.203136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.203136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.438951 (E_RNA) where: Base-Base interactions energy: -442.114 where: short stacking energy: -172.750 Base-Backbone interact. energy: -0.024 local terms energy: -159.301178 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -598.909703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.909703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.375864 (E_RNA) where: Base-Base interactions energy: -439.091 where: short stacking energy: -173.132 Base-Backbone interact. energy: -0.001 local terms energy: -160.284308 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -51.516 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: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -589.778241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.778241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.928692 (E_RNA) where: Base-Base interactions energy: -426.455 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.006 local terms energy: -163.467675 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -47.347 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: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -584.084010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.084010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.356847 (E_RNA) where: Base-Base interactions energy: -436.240 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.001 local terms energy: -148.116116 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -45.793 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: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -579.674192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.674192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.870272 (E_RNA) where: Base-Base interactions energy: -421.898 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.005 local terms energy: -157.967081 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -50.994 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: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -554.913911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.913911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.111923 (E_RNA) where: Base-Base interactions energy: -408.383 where: short stacking energy: -157.867 Base-Backbone interact. energy: -0.080 local terms energy: -146.648363 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -569.459478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.459478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.974010 (E_RNA) where: Base-Base interactions energy: -418.324 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.002 local terms energy: -151.648506 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -47.806 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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -481.643911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.643911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.770274 (E_RNA) where: Base-Base interactions energy: -345.993 where: short stacking energy: -132.265 Base-Backbone interact. energy: 0.553 local terms energy: -140.329922 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -550.112817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.112817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.362895 (E_RNA) where: Base-Base interactions energy: -401.127 where: short stacking energy: -151.201 Base-Backbone interact. energy: -0.003 local terms energy: -149.284088 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -614.332679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.332679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.709140 (E_RNA) where: Base-Base interactions energy: -444.318 where: short stacking energy: -173.584 Base-Backbone interact. energy: -0.001 local terms energy: -170.390610 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -606.220609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.220609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.301054 (E_RNA) where: Base-Base interactions energy: -438.284 where: short stacking energy: -171.242 Base-Backbone interact. energy: -0.012 local terms energy: -168.004338 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -52.647 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: 281 Temperature: 1.000000 Total energy: -598.496316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.496316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.805338 (E_RNA) where: Base-Base interactions energy: -432.259 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.124 local terms energy: -166.422584 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -49.822 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: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -585.283928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.283928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.682884 (E_RNA) where: Base-Base interactions energy: -434.551 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.239 local terms energy: -150.893233 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -589.546695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.546695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.919202 (E_RNA) where: Base-Base interactions energy: -432.031 where: short stacking energy: -172.433 Base-Backbone interact. energy: -0.068 local terms energy: -157.820898 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -50.827 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: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -585.971828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.971828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.435658 (E_RNA) where: Base-Base interactions energy: -428.394 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.001 local terms energy: -158.041096 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -557.019024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.019024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.482473 (E_RNA) where: Base-Base interactions energy: -425.879 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.339 local terms energy: -131.263776 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -563.033319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.033319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.368854 (E_RNA) where: Base-Base interactions energy: -421.908 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.001 local terms energy: -141.459783 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -48.842 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: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -485.666630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.666630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.927715 (E_RNA) where: Base-Base interactions energy: -361.595 where: short stacking energy: -145.082 Base-Backbone interact. energy: -0.828 local terms energy: -125.505483 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 2.261 (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: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -534.080085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.080085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.517772 (E_RNA) where: Base-Base interactions energy: -401.104 where: short stacking energy: -155.343 Base-Backbone interact. energy: -0.048 local terms energy: -133.365776 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -44.454 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: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -610.024751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.024751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.425570 (E_RNA) where: Base-Base interactions energy: -442.996 where: short stacking energy: -173.906 Base-Backbone interact. energy: -0.122 local terms energy: -169.112285 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -609.444577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.444577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.541485 (E_RNA) where: Base-Base interactions energy: -441.438 where: short stacking energy: -174.951 Base-Backbone interact. energy: -0.007 local terms energy: -168.095810 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -50.938 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: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -596.202332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.202332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.493356 (E_RNA) where: Base-Base interactions energy: -435.952 where: short stacking energy: -171.297 Base-Backbone interact. energy: -0.002 local terms energy: -160.539627 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -50.928 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: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -595.664032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.664032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.884251 (E_RNA) where: Base-Base interactions energy: -437.520 where: short stacking energy: -171.360 Base-Backbone interact. energy: -0.001 local terms energy: -158.363096 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -580.334660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.334660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.516125 (E_RNA) where: Base-Base interactions energy: -430.276 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.157 local terms energy: -150.082818 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -49.115 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: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -579.333379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.333379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.582594 (E_RNA) where: Base-Base interactions energy: -420.886 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.005 local terms energy: -158.691633 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -570.945417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.945417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.614696 (E_RNA) where: Base-Base interactions energy: -428.991 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.004 local terms energy: -142.618989 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -49.254 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: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -558.365260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.365260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.715643 (E_RNA) where: Base-Base interactions energy: -412.623 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.212 local terms energy: -146.415611 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -526.730556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.730556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.996159 (E_RNA) where: Base-Base interactions energy: -394.416 where: short stacking energy: -143.019 Base-Backbone interact. energy: -0.075 local terms energy: -132.505212 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -482.225999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.225999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.033715 (E_RNA) where: Base-Base interactions energy: -363.413 where: short stacking energy: -142.826 Base-Backbone interact. energy: -0.269 local terms energy: -121.351502 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -605.649248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.649248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.972859 (E_RNA) where: Base-Base interactions energy: -435.921 where: short stacking energy: -175.287 Base-Backbone interact. energy: -0.000 local terms energy: -170.051913 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -600.475740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.475740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.591836 (E_RNA) where: Base-Base interactions energy: -439.047 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.001 local terms energy: -161.543594 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -590.166664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.166664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.511476 (E_RNA) where: Base-Base interactions energy: -430.484 where: short stacking energy: -170.535 Base-Backbone interact. energy: -0.291 local terms energy: -159.736557 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -594.716915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.716915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.063940 (E_RNA) where: Base-Base interactions energy: -433.386 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.005 local terms energy: -161.673230 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -588.677722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.677722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.160039 (E_RNA) where: Base-Base interactions energy: -429.911 where: short stacking energy: -166.143 Base-Backbone interact. energy: -0.608 local terms energy: -158.910327 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -573.598371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.598371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.905958 (E_RNA) where: Base-Base interactions energy: -422.106 where: short stacking energy: -157.246 Base-Backbone interact. energy: -0.165 local terms energy: -151.635299 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -562.234076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.234076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.395142 (E_RNA) where: Base-Base interactions energy: -416.136 where: short stacking energy: -156.107 Base-Backbone interact. energy: -0.368 local terms energy: -145.891382 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -46.216 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: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -564.033058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.033058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.495682 (E_RNA) where: Base-Base interactions energy: -414.878 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.003 local terms energy: -151.490589 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -525.801628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.801628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.760953 (E_RNA) where: Base-Base interactions energy: -400.535 where: short stacking energy: -150.909 Base-Backbone interact. energy: -0.066 local terms energy: -126.159447 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.959 (S_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: 283 Temperature: 1.350000 Total energy: -490.529160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.529160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.182302 (E_RNA) where: Base-Base interactions energy: -359.704 where: short stacking energy: -131.606 Base-Backbone interact. energy: -0.178 local terms energy: -133.299691 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -613.566326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.566326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.786365 (E_RNA) where: Base-Base interactions energy: -442.638 where: short stacking energy: -175.453 Base-Backbone interact. energy: -0.122 local terms energy: -172.144918 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -595.503916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.503916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.608208 (E_RNA) where: Base-Base interactions energy: -437.945 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.000 local terms energy: -157.662476 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -594.799651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.799651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.035591 (E_RNA) where: Base-Base interactions energy: -444.378 where: short stacking energy: -171.726 Base-Backbone interact. energy: -0.176 local terms energy: -150.481545 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -50.705 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: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -592.900011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.900011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.149095 (E_RNA) where: Base-Base interactions energy: -430.983 where: short stacking energy: -171.158 Base-Backbone interact. energy: 0.188 local terms energy: -162.354069 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -593.085839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.085839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.444609 (E_RNA) where: Base-Base interactions energy: -438.632 where: short stacking energy: -174.497 Base-Backbone interact. energy: -0.001 local terms energy: -154.811501 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -50.451 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: 284 Temperature: 1.150000 Total energy: -590.043468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.043468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.193126 (E_RNA) where: Base-Base interactions energy: -438.449 where: short stacking energy: -168.603 Base-Backbone interact. energy: -0.001 local terms energy: -151.743188 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -563.290896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.290896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.509295 (E_RNA) where: Base-Base interactions energy: -417.937 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.003 local terms energy: -145.569720 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -559.128730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.128730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.711821 (E_RNA) where: Base-Base interactions energy: -409.706 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.005 local terms energy: -150.000810 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -529.548263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.548263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.804421 (E_RNA) where: Base-Base interactions energy: -405.264 where: short stacking energy: -150.643 Base-Backbone interact. energy: -0.008 local terms energy: -124.531848 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -11.117 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -471.205865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.205865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.432413 (E_RNA) where: Base-Base interactions energy: -349.484 where: short stacking energy: -129.940 Base-Backbone interact. energy: -0.120 local terms energy: -122.827897 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -613.062558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.062558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.155948 (E_RNA) where: Base-Base interactions energy: -444.680 where: short stacking energy: -172.262 Base-Backbone interact. energy: -0.002 local terms energy: -168.474390 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -595.646510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.646510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.795427 (E_RNA) where: Base-Base interactions energy: -429.046 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.019 local terms energy: -166.730588 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -49.956 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: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -598.016734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.016734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.464476 (E_RNA) where: Base-Base interactions energy: -439.467 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.044 local terms energy: -158.954090 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -49.021 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: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -589.510616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.510616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.742172 (E_RNA) where: Base-Base interactions energy: -428.316 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.003 local terms energy: -161.423134 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -49.778 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: 285 Temperature: 1.100000 Total energy: -589.339811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.339811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.779464 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.049 local terms energy: -161.718219 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -570.463107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.463107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.948650 (E_RNA) where: Base-Base interactions energy: -424.968 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.003 local terms energy: -145.977610 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -49.168 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: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -564.397547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.397547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.000619 (E_RNA) where: Base-Base interactions energy: -408.519 where: short stacking energy: -163.910 Base-Backbone interact. energy: -0.019 local terms energy: -156.462937 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -48.769 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: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -549.542566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.542566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.247191 (E_RNA) where: Base-Base interactions energy: -407.832 where: short stacking energy: -160.645 Base-Backbone interact. energy: -0.004 local terms energy: -143.936809 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -569.374198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.374198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.775226 (E_RNA) where: Base-Base interactions energy: -418.807 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.001 local terms energy: -151.428065 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -481.884288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.884288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.266690 (E_RNA) where: Base-Base interactions energy: -365.791 where: short stacking energy: -142.953 Base-Backbone interact. energy: 2.992 local terms energy: -122.468086 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -611.205471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.205471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.282178 (E_RNA) where: Base-Base interactions energy: -445.835 where: short stacking energy: -174.116 Base-Backbone interact. energy: -0.005 local terms energy: -165.442087 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -51.974 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: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -592.792276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.792276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.880593 (E_RNA) where: Base-Base interactions energy: -434.536 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.001 local terms energy: -158.344057 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -48.700 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: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -607.510780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.510780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.850527 (E_RNA) where: Base-Base interactions energy: -440.457 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.001 local terms energy: -167.391901 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -591.895195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.895195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.995592 (E_RNA) where: Base-Base interactions energy: -424.050 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.001 local terms energy: -167.944307 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -582.992463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.992463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.147318 (E_RNA) where: Base-Base interactions energy: -435.011 where: short stacking energy: -169.034 Base-Backbone interact. energy: -0.001 local terms energy: -149.635422 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -577.047256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.047256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.252066 (E_RNA) where: Base-Base interactions energy: -434.669 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.002 local terms energy: -142.581362 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -554.721042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.721042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.973159 (E_RNA) where: Base-Base interactions energy: -412.353 where: short stacking energy: -155.762 Base-Backbone interact. energy: -0.067 local terms energy: -145.287755 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.735 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -564.437864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.437864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.142663 (E_RNA) where: Base-Base interactions energy: -413.935 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.069 local terms energy: -151.138694 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -553.907955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.907955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.452777 (E_RNA) where: Base-Base interactions energy: -417.317 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.002 local terms energy: -137.134232 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -49.218 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: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -485.324743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.324743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.767793 (E_RNA) where: Base-Base interactions energy: -357.309 where: short stacking energy: -142.924 Base-Backbone interact. energy: 0.814 local terms energy: -130.272657 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -609.095738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.095738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.192684 (E_RNA) where: Base-Base interactions energy: -441.934 where: short stacking energy: -170.923 Base-Backbone interact. energy: -0.001 local terms energy: -167.258098 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -49.313 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: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -582.674195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.674195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.896560 (E_RNA) where: Base-Base interactions energy: -435.817 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.123 local terms energy: -146.957422 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -591.316591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.316591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.025535 (E_RNA) where: Base-Base interactions energy: -430.051 where: short stacking energy: -170.720 Base-Backbone interact. energy: -0.000 local terms energy: -161.974564 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -50.590 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: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -597.563495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.563495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.697248 (E_RNA) where: Base-Base interactions energy: -440.585 where: short stacking energy: -171.741 Base-Backbone interact. energy: -0.000 local terms energy: -157.112447 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -584.613296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.613296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.914880 (E_RNA) where: Base-Base interactions energy: -435.877 where: short stacking energy: -175.870 Base-Backbone interact. energy: -0.002 local terms energy: -150.002968 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -572.555873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.555873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.956178 (E_RNA) where: Base-Base interactions energy: -414.419 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.003 local terms energy: -158.534030 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -50.671 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: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -574.681504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.681504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.931654 (E_RNA) where: Base-Base interactions energy: -421.409 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.039 local terms energy: -153.483300 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -49.778 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: 287 Temperature: 1.250000 Total energy: -558.966029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.966029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.095064 (E_RNA) where: Base-Base interactions energy: -419.441 where: short stacking energy: -158.397 Base-Backbone interact. energy: 0.284 local terms energy: -139.938944 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -46.917 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: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -552.895365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.895365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.184645 (E_RNA) where: Base-Base interactions energy: -409.691 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.002 local terms energy: -143.491244 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -47.498 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: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -467.112837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.112837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.084904 (E_RNA) where: Base-Base interactions energy: -355.625 where: short stacking energy: -129.539 Base-Backbone interact. energy: -0.235 local terms energy: -113.225092 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -613.469094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.469094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.739880 (E_RNA) where: Base-Base interactions energy: -447.175 where: short stacking energy: -176.136 Base-Backbone interact. energy: -0.046 local terms energy: -166.566217 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -591.353480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.353480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.902109 (E_RNA) where: Base-Base interactions energy: -436.217 where: short stacking energy: -170.202 Base-Backbone interact. energy: -0.575 local terms energy: -155.109694 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -49.733 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: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -595.327706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.327706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.482272 (E_RNA) where: Base-Base interactions energy: -437.939 where: short stacking energy: -170.744 Base-Backbone interact. energy: -0.217 local terms energy: -157.326638 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -582.666491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.666491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.039533 (E_RNA) where: Base-Base interactions energy: -428.716 where: short stacking energy: -170.346 Base-Backbone interact. energy: -0.000 local terms energy: -154.323065 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -582.371537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.371537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.778791 (E_RNA) where: Base-Base interactions energy: -427.836 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.204 local terms energy: -154.739054 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -564.851118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.851118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.262125 (E_RNA) where: Base-Base interactions energy: -415.481 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.241 local terms energy: -149.539919 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -560.983035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.983035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.135669 (E_RNA) where: Base-Base interactions energy: -415.836 where: short stacking energy: -163.757 Base-Backbone interact. energy: 0.969 local terms energy: -146.269565 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -574.060319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.060319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.335015 (E_RNA) where: Base-Base interactions energy: -431.894 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.002 local terms energy: -142.438856 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -49.220 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: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -541.971671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.971671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.137924 (E_RNA) where: Base-Base interactions energy: -415.294 where: short stacking energy: -155.506 Base-Backbone interact. energy: -0.026 local terms energy: -126.818228 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -464.082226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.082226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.767128 (E_RNA) where: Base-Base interactions energy: -352.385 where: short stacking energy: -131.326 Base-Backbone interact. energy: 0.660 local terms energy: -114.041871 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -33.649 Dist. restrs. and SS energy: 1.685 (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: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -616.913111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.913111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.052202 (E_RNA) where: Base-Base interactions energy: -451.178 where: short stacking energy: -173.715 Base-Backbone interact. energy: -0.000 local terms energy: -165.874059 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -604.120260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.120260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.277319 (E_RNA) where: Base-Base interactions energy: -444.419 where: short stacking energy: -173.184 Base-Backbone interact. energy: -0.002 local terms energy: -159.856960 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -594.018364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.018364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.204008 (E_RNA) where: Base-Base interactions energy: -442.015 where: short stacking energy: -172.856 Base-Backbone interact. energy: -0.002 local terms energy: -152.270724 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -588.509868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.509868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.636194 (E_RNA) where: Base-Base interactions energy: -434.380 where: short stacking energy: -167.238 Base-Backbone interact. energy: -0.158 local terms energy: -154.590617 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -581.586658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.586658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.831618 (E_RNA) where: Base-Base interactions energy: -421.729 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.003 local terms energy: -160.098953 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -578.307119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.307119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.624052 (E_RNA) where: Base-Base interactions energy: -436.984 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.042 local terms energy: -141.598172 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -50.708 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: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -572.079286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.079286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.219559 (E_RNA) where: Base-Base interactions energy: -424.122 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.008 local terms energy: -148.089812 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -48.753 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: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -551.080688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.080688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.150405 (E_RNA) where: Base-Base interactions energy: -415.677 where: short stacking energy: -154.115 Base-Backbone interact. energy: -0.059 local terms energy: -135.414235 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -569.811496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.811496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.419922 (E_RNA) where: Base-Base interactions energy: -417.287 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.000 local terms energy: -153.132240 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -473.250951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.250951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.029600 (E_RNA) where: Base-Base interactions energy: -359.253 where: short stacking energy: -131.613 Base-Backbone interact. energy: 0.087 local terms energy: -117.863290 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 3.779 (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: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -612.648429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.648429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.993016 (E_RNA) where: Base-Base interactions energy: -448.136 where: short stacking energy: -179.262 Base-Backbone interact. energy: -0.000 local terms energy: -164.856933 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -50.474 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: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -612.077500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.077500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.363144 (E_RNA) where: Base-Base interactions energy: -448.511 where: short stacking energy: -175.351 Base-Backbone interact. energy: -0.001 local terms energy: -163.850833 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -595.572219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.572219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.669932 (E_RNA) where: Base-Base interactions energy: -441.714 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.002 local terms energy: -153.954093 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -48.214 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: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -588.486319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.486319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.613667 (E_RNA) where: Base-Base interactions energy: -439.670 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.001 local terms energy: -148.992229 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -586.328988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.328988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.480624 (E_RNA) where: Base-Base interactions energy: -436.763 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.085 local terms energy: -149.632442 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -578.742423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.742423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.026139 (E_RNA) where: Base-Base interactions energy: -430.620 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.001 local terms energy: -149.085332 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -574.935405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.935405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.105591 (E_RNA) where: Base-Base interactions energy: -430.782 where: short stacking energy: -165.433 Base-Backbone interact. energy: 2.018 local terms energy: -146.341803 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -48.519 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: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -555.566615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.566615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.080875 (E_RNA) where: Base-Base interactions energy: -405.420 where: short stacking energy: -157.328 Base-Backbone interact. energy: -0.486 local terms energy: -150.174604 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -46.482 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: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -559.758501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.758501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.288807 (E_RNA) where: Base-Base interactions energy: -420.943 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.001 local terms energy: -139.345600 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -488.930070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.930070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.502926 (E_RNA) where: Base-Base interactions energy: -363.181 where: short stacking energy: -136.320 Base-Backbone interact. energy: 0.015 local terms energy: -127.336136 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 1.573 (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: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -611.579728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.579728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.834308 (E_RNA) where: Base-Base interactions energy: -441.127 where: short stacking energy: -173.655 Base-Backbone interact. energy: -0.043 local terms energy: -170.664531 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -48.261 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: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -615.251339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.251339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.364375 (E_RNA) where: Base-Base interactions energy: -446.664 where: short stacking energy: -174.987 Base-Backbone interact. energy: -0.123 local terms energy: -168.994050 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -586.930188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.930188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.041731 (E_RNA) where: Base-Base interactions energy: -427.368 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.001 local terms energy: -159.672385 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -591.077571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.077571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.238437 (E_RNA) where: Base-Base interactions energy: -436.344 where: short stacking energy: -162.647 Base-Backbone interact. energy: 0.782 local terms energy: -155.732887 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -573.465300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.465300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.027334 (E_RNA) where: Base-Base interactions energy: -426.886 where: short stacking energy: -169.338 Base-Backbone interact. energy: -0.287 local terms energy: -146.853502 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -50.849 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: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -570.226771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.226771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.643760 (E_RNA) where: Base-Base interactions energy: -425.483 where: short stacking energy: -162.155 Base-Backbone interact. energy: -0.002 local terms energy: -145.159110 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -48.592 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: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -560.229697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.229697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.439030 (E_RNA) where: Base-Base interactions energy: -419.646 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.248 local terms energy: -140.544723 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -565.764384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.764384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.048061 (E_RNA) where: Base-Base interactions energy: -416.616 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.002 local terms energy: -149.430329 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -537.296755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.296755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.698991 (E_RNA) where: Base-Base interactions energy: -402.454 where: short stacking energy: -158.570 Base-Backbone interact. energy: -0.008 local terms energy: -135.237125 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -468.545852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.545852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.203103 (E_RNA) where: Base-Base interactions energy: -350.504 where: short stacking energy: -139.084 Base-Backbone interact. energy: -0.717 local terms energy: -123.982454 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -38.092 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: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -605.307361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.307361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.777981 (E_RNA) where: Base-Base interactions energy: -446.412 where: short stacking energy: -171.173 Base-Backbone interact. energy: -0.518 local terms energy: -158.848380 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -611.710877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.710877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.769910 (E_RNA) where: Base-Base interactions energy: -448.072 where: short stacking energy: -177.093 Base-Backbone interact. energy: -0.000 local terms energy: -164.236333 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -601.524271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.524271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.799975 (E_RNA) where: Base-Base interactions energy: -439.576 where: short stacking energy: -172.375 Base-Backbone interact. energy: -0.005 local terms energy: -162.540435 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -582.494760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.494760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.632313 (E_RNA) where: Base-Base interactions energy: -426.111 where: short stacking energy: -168.101 Base-Backbone interact. energy: -0.001 local terms energy: -156.519595 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -587.763934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.763934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.074826 (E_RNA) where: Base-Base interactions energy: -438.213 where: short stacking energy: -167.302 Base-Backbone interact. energy: -0.001 local terms energy: -149.861059 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -578.965982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.965982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.288612 (E_RNA) where: Base-Base interactions energy: -426.457 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.003 local terms energy: -152.828157 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -48.266 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: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -568.804284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.804284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.178288 (E_RNA) where: Base-Base interactions energy: -419.782 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.004 local terms energy: -149.392630 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -555.237303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.237303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.567981 (E_RNA) where: Base-Base interactions energy: -410.857 where: short stacking energy: -155.642 Base-Backbone interact. energy: -0.085 local terms energy: -144.626247 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -508.126642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.126642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.274921 (E_RNA) where: Base-Base interactions energy: -372.040 where: short stacking energy: -133.401 Base-Backbone interact. energy: 2.281 local terms energy: -138.515676 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -37.414 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: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -560.665571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.665571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.322566 (E_RNA) where: Base-Base interactions energy: -421.037 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.002 local terms energy: -140.283101 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -605.494254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.494254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.674773 (E_RNA) where: Base-Base interactions energy: -444.021 where: short stacking energy: -173.095 Base-Backbone interact. energy: -0.290 local terms energy: -161.364172 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -607.329858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.329858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.762618 (E_RNA) where: Base-Base interactions energy: -443.060 where: short stacking energy: -170.753 Base-Backbone interact. energy: -0.001 local terms energy: -166.431510 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -52.687 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -605.067761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.067761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.362836 (E_RNA) where: Base-Base interactions energy: -442.214 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.238 local terms energy: -162.910707 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -584.015406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.015406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.430584 (E_RNA) where: Base-Base interactions energy: -429.988 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.002 local terms energy: -154.440029 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -577.953183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.953183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.177926 (E_RNA) where: Base-Base interactions energy: -419.696 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.866 local terms energy: -157.615459 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -48.620 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: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -565.749139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.749139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.928415 (E_RNA) where: Base-Base interactions energy: -434.421 where: short stacking energy: -169.583 Base-Backbone interact. energy: -0.002 local terms energy: -131.670711 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.179 (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: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -568.290431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.290431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.646105 (E_RNA) where: Base-Base interactions energy: -418.838 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.412 local terms energy: -149.396015 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -514.651230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.651230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.159427 (E_RNA) where: Base-Base interactions energy: -390.209 where: short stacking energy: -140.749 Base-Backbone interact. energy: 0.093 local terms energy: -125.043541 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -541.751291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.751291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.330455 (E_RNA) where: Base-Base interactions energy: -401.373 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.244 local terms energy: -141.179169 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -547.464422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.464422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.834690 (E_RNA) where: Base-Base interactions energy: -403.566 where: short stacking energy: -154.408 Base-Backbone interact. energy: -0.006 local terms energy: -144.262745 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -50.129 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: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -602.015910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.015910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.502275 (E_RNA) where: Base-Base interactions energy: -446.450 where: short stacking energy: -177.459 Base-Backbone interact. energy: -0.002 local terms energy: -156.049937 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -48.761 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: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -608.922127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.922127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.222493 (E_RNA) where: Base-Base interactions energy: -446.599 where: short stacking energy: -171.200 Base-Backbone interact. energy: -0.002 local terms energy: -163.369432 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -52.812 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -597.174158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.174158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.361879 (E_RNA) where: Base-Base interactions energy: -439.978 where: short stacking energy: -175.851 Base-Backbone interact. energy: -0.025 local terms energy: -157.358706 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -50.251 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: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -585.741333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.741333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.983585 (E_RNA) where: Base-Base interactions energy: -437.360 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.290 local terms energy: -148.333527 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -583.188633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.188633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.765611 (E_RNA) where: Base-Base interactions energy: -425.681 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.244 local terms energy: -157.840128 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -575.127588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.127588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.556169 (E_RNA) where: Base-Base interactions energy: -423.529 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.004 local terms energy: -152.454335 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -573.792493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.792493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.490851 (E_RNA) where: Base-Base interactions energy: -423.572 where: short stacking energy: -161.624 Base-Backbone interact. energy: -0.001 local terms energy: -150.918515 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -496.452917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.452917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.244766 (E_RNA) where: Base-Base interactions energy: -372.300 where: short stacking energy: -136.655 Base-Backbone interact. energy: 2.828 local terms energy: -127.772831 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -38.740 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: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -554.085098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.085098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.044678 (E_RNA) where: Base-Base interactions energy: -410.989 where: short stacking energy: -156.589 Base-Backbone interact. energy: -0.009 local terms energy: -144.046139 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -535.473681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.473681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.801249 (E_RNA) where: Base-Base interactions energy: -404.319 where: short stacking energy: -150.264 Base-Backbone interact. energy: -0.005 local terms energy: -131.477833 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -598.811496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.811496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.131289 (E_RNA) where: Base-Base interactions energy: -444.395 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.002 local terms energy: -154.734069 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -599.089449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.089449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.216983 (E_RNA) where: Base-Base interactions energy: -440.061 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.001 local terms energy: -160.362013 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -604.796971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.796971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.149152 (E_RNA) where: Base-Base interactions energy: -445.219 where: short stacking energy: -179.555 Base-Backbone interact. energy: -0.217 local terms energy: -159.713541 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.357 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: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -580.740137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.740137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.906300 (E_RNA) where: Base-Base interactions energy: -423.281 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.004 local terms energy: -157.621547 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -49.919 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: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -584.011217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.011217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.065954 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.003 local terms energy: -154.457235 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -564.326669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.326669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.718361 (E_RNA) where: Base-Base interactions energy: -424.367 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.001 local terms energy: -140.349961 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -564.654868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.654868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.201523 (E_RNA) where: Base-Base interactions energy: -418.064 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.001 local terms energy: -147.135634 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -555.042968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.042968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.581143 (E_RNA) where: Base-Base interactions energy: -417.384 where: short stacking energy: -158.565 Base-Backbone interact. energy: -0.050 local terms energy: -138.146902 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -491.636698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.636698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.482963 (E_RNA) where: Base-Base interactions energy: -357.222 where: short stacking energy: -135.213 Base-Backbone interact. energy: -0.152 local terms energy: -136.108642 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -552.625290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.625290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.931296 (E_RNA) where: Base-Base interactions energy: -404.275 where: short stacking energy: -150.942 Base-Backbone interact. energy: -0.003 local terms energy: -148.770868 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -595.638640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.638640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.802333 (E_RNA) where: Base-Base interactions energy: -440.882 where: short stacking energy: -170.006 Base-Backbone interact. energy: -0.001 local terms energy: -154.919441 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -47.843 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: 296 Temperature: 0.950000 Total energy: -609.869414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.869414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.019684 (E_RNA) where: Base-Base interactions energy: -436.993 where: short stacking energy: -173.539 Base-Backbone interact. energy: -0.578 local terms energy: -172.448741 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -51.128 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: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -600.793458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.793458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.164241 (E_RNA) where: Base-Base interactions energy: -433.840 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.006 local terms energy: -168.057046 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -577.278252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.278252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.502231 (E_RNA) where: Base-Base interactions energy: -434.069 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.002 local terms energy: -143.431616 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -581.231284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.231284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.502611 (E_RNA) where: Base-Base interactions energy: -436.626 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.004 local terms energy: -144.872667 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -573.801292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.801292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.358568 (E_RNA) where: Base-Base interactions energy: -430.037 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.003 local terms energy: -144.318309 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -559.671764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.671764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.180472 (E_RNA) where: Base-Base interactions energy: -422.113 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.076 local terms energy: -137.991515 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -560.905059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.905059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.256671 (E_RNA) where: Base-Base interactions energy: -427.141 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.003 local terms energy: -134.113457 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -554.536812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.536812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.141800 (E_RNA) where: Base-Base interactions energy: -409.735 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.002 local terms energy: -145.404464 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -471.245108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.245108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.814352 (E_RNA) where: Base-Base interactions energy: -353.522 where: short stacking energy: -129.500 Base-Backbone interact. energy: -0.579 local terms energy: -120.713273 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -608.108117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.108117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.431977 (E_RNA) where: Base-Base interactions energy: -436.039 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.211 local terms energy: -172.181991 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -604.198193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.198193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.394155 (E_RNA) where: Base-Base interactions energy: -444.605 where: short stacking energy: -173.305 Base-Backbone interact. energy: -0.590 local terms energy: -159.199413 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.898 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: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -599.248627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.248627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.538523 (E_RNA) where: Base-Base interactions energy: -437.696 where: short stacking energy: -171.012 Base-Backbone interact. energy: -0.001 local terms energy: -161.841656 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -597.323102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.323102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.452790 (E_RNA) where: Base-Base interactions energy: -440.966 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.001 local terms energy: -156.485530 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -52.927 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -580.820288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.820288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.011713 (E_RNA) where: Base-Base interactions energy: -432.972 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.001 local terms energy: -148.038176 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -49.604 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: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -569.310712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.310712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.626276 (E_RNA) where: Base-Base interactions energy: -416.019 where: short stacking energy: -157.070 Base-Backbone interact. energy: -0.000 local terms energy: -153.606780 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -48.337 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: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -572.473552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.473552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.920211 (E_RNA) where: Base-Base interactions energy: -423.058 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.042 local terms energy: -149.820275 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -549.179202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.179202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.515232 (E_RNA) where: Base-Base interactions energy: -406.377 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.280 local terms energy: -142.857341 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -536.937297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.937297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.469621 (E_RNA) where: Base-Base interactions energy: -404.032 where: short stacking energy: -153.321 Base-Backbone interact. energy: -0.061 local terms energy: -133.524623 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -448.985203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.985203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.812855 (E_RNA) where: Base-Base interactions energy: -351.837 where: short stacking energy: -122.056 Base-Backbone interact. energy: -0.327 local terms energy: -97.648817 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -10.658 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -606.946099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.946099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.136914 (E_RNA) where: Base-Base interactions energy: -446.026 where: short stacking energy: -174.823 Base-Backbone interact. energy: -0.000 local terms energy: -161.109999 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -601.171298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.171298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.640700 (E_RNA) where: Base-Base interactions energy: -435.094 where: short stacking energy: -168.669 Base-Backbone interact. energy: -0.000 local terms energy: -166.546503 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -591.521857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.521857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.755878 (E_RNA) where: Base-Base interactions energy: -439.331 where: short stacking energy: -172.697 Base-Backbone interact. energy: -0.001 local terms energy: -152.424519 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -50.965 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: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -590.648451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.648451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.714979 (E_RNA) where: Base-Base interactions energy: -434.523 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.001 local terms energy: -156.190631 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -49.837 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: 298 Temperature: 1.100000 Total energy: -574.221329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.221329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.526314 (E_RNA) where: Base-Base interactions energy: -422.614 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.001 local terms energy: -151.911005 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.146 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: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -575.627516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.627516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.862359 (E_RNA) where: Base-Base interactions energy: -436.134 where: short stacking energy: -169.563 Base-Backbone interact. energy: -0.005 local terms energy: -139.723938 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -47.273 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: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -571.374882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.374882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.556364 (E_RNA) where: Base-Base interactions energy: -428.217 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.157 local terms energy: -143.182860 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -562.746731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.746731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.302459 (E_RNA) where: Base-Base interactions energy: -409.446 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.001 local terms energy: -153.855068 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -551.211195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.211195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.606818 (E_RNA) where: Base-Base interactions energy: -410.070 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.775 local terms energy: -141.361881 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -443.474963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.474963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.570694 (E_RNA) where: Base-Base interactions energy: -339.892 where: short stacking energy: -134.551 Base-Backbone interact. energy: 7.436 local terms energy: -119.114740 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: 8.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -603.429265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.429265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.557652 (E_RNA) where: Base-Base interactions energy: -440.121 where: short stacking energy: -172.460 Base-Backbone interact. energy: -0.001 local terms energy: -163.436463 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -50.029 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: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -602.541532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.541532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.672659 (E_RNA) where: Base-Base interactions energy: -432.795 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.009 local terms energy: -169.868501 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -595.408634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.408634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.466743 (E_RNA) where: Base-Base interactions energy: -435.928 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.005 local terms energy: -159.533776 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -47.866 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: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -585.419487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.419487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.171842 (E_RNA) where: Base-Base interactions energy: -428.847 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.791 local terms energy: -158.272198 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -575.794751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.794751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.024496 (E_RNA) where: Base-Base interactions energy: -430.644 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.012 local terms energy: -145.368830 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -49.244 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: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -565.224231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.224231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.900792 (E_RNA) where: Base-Base interactions energy: -423.960 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.588 local terms energy: -141.352661 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -50.644 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: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -567.634637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.634637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.226372 (E_RNA) where: Base-Base interactions energy: -420.152 where: short stacking energy: -160.160 Base-Backbone interact. energy: -0.003 local terms energy: -148.070883 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -49.746 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: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -568.411790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.411790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.927891 (E_RNA) where: Base-Base interactions energy: -415.147 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.001 local terms energy: -155.189216 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -555.519629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.519629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.069670 (E_RNA) where: Base-Base interactions energy: -407.670 where: short stacking energy: -159.571 Base-Backbone interact. energy: 0.408 local terms energy: -148.989199 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.550 (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: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -447.755466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.755466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.389675 (E_RNA) where: Base-Base interactions energy: -325.902 where: short stacking energy: -124.417 Base-Backbone interact. energy: 0.045 local terms energy: -123.532520 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 1.634 (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: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -598.666392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.666392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.989735 (E_RNA) where: Base-Base interactions energy: -442.542 where: short stacking energy: -172.413 Base-Backbone interact. energy: -0.001 local terms energy: -156.446963 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -604.130040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.130040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.239546 (E_RNA) where: Base-Base interactions energy: -444.418 where: short stacking energy: -172.012 Base-Backbone interact. energy: -0.000 local terms energy: -159.820706 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -597.989088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.989088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.241513 (E_RNA) where: Base-Base interactions energy: -436.908 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.002 local terms energy: -161.331206 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -586.615981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.615981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.873555 (E_RNA) where: Base-Base interactions energy: -439.559 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.001 local terms energy: -147.313787 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -590.272638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.272638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.454040 (E_RNA) where: Base-Base interactions energy: -425.539 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.123 local terms energy: -164.791423 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -47.393 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: 300 Temperature: 1.150000 Total energy: -564.603050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.603050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.712253 (E_RNA) where: Base-Base interactions energy: -420.371 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.004 local terms energy: -144.337279 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -47.146 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: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -570.976992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.976992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.080074 (E_RNA) where: Base-Base interactions energy: -412.554 where: short stacking energy: -161.031 Base-Backbone interact. energy: -0.320 local terms energy: -159.206427 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 1.103 (S_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: 300 Temperature: 1.250000 Total energy: -571.562622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.562622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.838532 (E_RNA) where: Base-Base interactions energy: -426.651 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.014 local terms energy: -145.328565 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -547.831403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.831403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.432888 (E_RNA) where: Base-Base interactions energy: -405.109 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.001 local terms energy: -143.322219 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -498.415889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.415889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.291783 (E_RNA) where: Base-Base interactions energy: -378.179 where: short stacking energy: -129.662 Base-Backbone interact. energy: 1.499 local terms energy: -122.611691 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -37.776 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: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -602.224228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.224228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.769995 (E_RNA) where: Base-Base interactions energy: -436.385 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.001 local terms energy: -166.383389 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -599.079475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.079475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.264444 (E_RNA) where: Base-Base interactions energy: -446.726 where: short stacking energy: -172.395 Base-Backbone interact. energy: -0.000 local terms energy: -154.014781 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -588.292452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.292452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.521839 (E_RNA) where: Base-Base interactions energy: -428.248 where: short stacking energy: -167.622 Base-Backbone interact. energy: -1.062 local terms energy: -159.211102 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -48.012 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: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -596.385355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.385355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.609767 (E_RNA) where: Base-Base interactions energy: -437.588 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.001 local terms energy: -159.020927 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -583.194269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.194269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.622100 (E_RNA) where: Base-Base interactions energy: -430.650 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.010 local terms energy: -152.962611 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -567.240467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.240467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.581982 (E_RNA) where: Base-Base interactions energy: -426.111 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.002 local terms energy: -141.469301 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -575.579431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.579431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.767968 (E_RNA) where: Base-Base interactions energy: -426.866 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.001 local terms energy: -148.900515 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -579.249255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.249255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.408695 (E_RNA) where: Base-Base interactions energy: -415.758 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.001 local terms energy: -163.649279 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -565.408662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.408662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.779191 (E_RNA) where: Base-Base interactions energy: -412.277 where: short stacking energy: -156.367 Base-Backbone interact. energy: -0.002 local terms energy: -154.017879 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -477.581896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.581896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.259926 (E_RNA) where: Base-Base interactions energy: -366.929 where: short stacking energy: -134.399 Base-Backbone interact. energy: -0.225 local terms energy: -112.105906 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 1.678 (S_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: 302 Temperature: 0.900000 Total energy: -620.488270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.488270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.793175 (E_RNA) where: Base-Base interactions energy: -449.583 where: short stacking energy: -175.134 Base-Backbone interact. energy: -0.281 local terms energy: -171.157853 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -600.317746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.317746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.582400 (E_RNA) where: Base-Base interactions energy: -437.399 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.122 local terms energy: -163.060742 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -598.836238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.836238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.958782 (E_RNA) where: Base-Base interactions energy: -438.921 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.001 local terms energy: -160.036925 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -572.358555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.358555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.463539 (E_RNA) where: Base-Base interactions energy: -417.530 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.009 local terms energy: -154.924504 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -575.584207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.584207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.964407 (E_RNA) where: Base-Base interactions energy: -425.901 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.231 local terms energy: -149.833087 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -48.838 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: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -574.350937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.350937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.480998 (E_RNA) where: Base-Base interactions energy: -431.637 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.005 local terms energy: -142.838868 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -49.446 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: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -572.153913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.153913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.570541 (E_RNA) where: Base-Base interactions energy: -428.040 where: short stacking energy: -170.273 Base-Backbone interact. energy: -0.042 local terms energy: -145.070956 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -560.601178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.601178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.837189 (E_RNA) where: Base-Base interactions energy: -412.622 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.212 local terms energy: -148.003359 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -49.393 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: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -557.215636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.215636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.505427 (E_RNA) where: Base-Base interactions energy: -424.319 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.045 local terms energy: -133.141562 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -48.285 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: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -495.784512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.784512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.046902 (E_RNA) where: Base-Base interactions energy: -366.779 where: short stacking energy: -147.925 Base-Backbone interact. energy: 0.038 local terms energy: -133.306190 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -603.772164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.772164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.992909 (E_RNA) where: Base-Base interactions energy: -450.975 where: short stacking energy: -177.260 Base-Backbone interact. energy: -0.002 local terms energy: -153.015736 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -49.614 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: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -609.545625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.545625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.813384 (E_RNA) where: Base-Base interactions energy: -443.571 where: short stacking energy: -173.337 Base-Backbone interact. energy: -0.282 local terms energy: -165.960989 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -598.514023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.514023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.621977 (E_RNA) where: Base-Base interactions energy: -439.310 where: short stacking energy: -165.825 Base-Backbone interact. energy: -0.001 local terms energy: -159.310259 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -51.149 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: 303 Temperature: 1.050000 Total energy: -584.042789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.042789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.315028 (E_RNA) where: Base-Base interactions energy: -428.304 where: short stacking energy: -160.649 Base-Backbone interact. energy: -0.007 local terms energy: -156.004556 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -577.896127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.896127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.122746 (E_RNA) where: Base-Base interactions energy: -435.574 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.019 local terms energy: -142.529365 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -49.515 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: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -581.595769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.595769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.146502 (E_RNA) where: Base-Base interactions energy: -416.966 where: short stacking energy: -159.701 Base-Backbone interact. energy: -0.001 local terms energy: -165.294613 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -573.695815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.695815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.088645 (E_RNA) where: Base-Base interactions energy: -434.979 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.043 local terms energy: -139.067302 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -556.264859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.264859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.467658 (E_RNA) where: Base-Base interactions energy: -415.211 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.011 local terms energy: -141.244945 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -562.571938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.571938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.103022 (E_RNA) where: Base-Base interactions energy: -415.224 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.001 local terms energy: -147.878279 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -50.018 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: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -503.190273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.190273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.762243 (E_RNA) where: Base-Base interactions energy: -380.828 where: short stacking energy: -141.747 Base-Backbone interact. energy: -0.206 local terms energy: -122.728077 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -610.539829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.539829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.703295 (E_RNA) where: Base-Base interactions energy: -438.750 where: short stacking energy: -170.531 Base-Backbone interact. energy: -0.001 local terms energy: -171.952368 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -598.803977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.803977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.044865 (E_RNA) where: Base-Base interactions energy: -433.822 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.001 local terms energy: -165.222418 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -48.692 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: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -596.485971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.485971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.806916 (E_RNA) where: Base-Base interactions energy: -439.918 where: short stacking energy: -172.684 Base-Backbone interact. energy: -0.002 local terms energy: -156.887291 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -590.382070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.382070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.626417 (E_RNA) where: Base-Base interactions energy: -436.489 where: short stacking energy: -168.263 Base-Backbone interact. energy: -0.239 local terms energy: -153.898556 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -590.573479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.573479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.810465 (E_RNA) where: Base-Base interactions energy: -442.701 where: short stacking energy: -174.996 Base-Backbone interact. energy: -0.123 local terms energy: -147.986147 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -48.401 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: 304 Temperature: 1.150000 Total energy: -571.987566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.987566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.201046 (E_RNA) where: Base-Base interactions energy: -430.638 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.014 local terms energy: -141.548754 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -562.624005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.624005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.040660 (E_RNA) where: Base-Base interactions energy: -418.688 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.134 local terms energy: -144.218371 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -567.130595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.130595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.624712 (E_RNA) where: Base-Base interactions energy: -422.850 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.001 local terms energy: -144.773824 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -47.216 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: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -556.313789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.313789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.752950 (E_RNA) where: Base-Base interactions energy: -416.231 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.050 local terms energy: -140.472175 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -490.950237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.950237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.553394 (E_RNA) where: Base-Base interactions energy: -372.877 where: short stacking energy: -143.050 Base-Backbone interact. energy: -0.172 local terms energy: -122.504736 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 4.603 (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: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -612.464993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.464993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.725215 (E_RNA) where: Base-Base interactions energy: -445.490 where: short stacking energy: -173.326 Base-Backbone interact. energy: -0.000 local terms energy: -167.235301 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -609.314294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.314294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.381861 (E_RNA) where: Base-Base interactions energy: -443.085 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.001 local terms energy: -166.295636 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -51.233 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: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -601.437618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.437618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.453110 (E_RNA) where: Base-Base interactions energy: -434.022 where: short stacking energy: -171.786 Base-Backbone interact. energy: -0.157 local terms energy: -168.471218 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -601.467693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.467693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.521393 (E_RNA) where: Base-Base interactions energy: -440.390 where: short stacking energy: -168.945 Base-Backbone interact. energy: 1.005 local terms energy: -162.136467 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -47.614 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: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -588.160812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.160812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.428777 (E_RNA) where: Base-Base interactions energy: -435.130 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.001 local terms energy: -153.297283 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -582.960920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.960920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.143297 (E_RNA) where: Base-Base interactions energy: -436.598 where: short stacking energy: -168.403 Base-Backbone interact. energy: 4.851 local terms energy: -151.395785 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -558.333619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.333619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.895165 (E_RNA) where: Base-Base interactions energy: -421.080 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.611 local terms energy: -137.204021 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -46.678 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: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -549.159370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.159370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.429197 (E_RNA) where: Base-Base interactions energy: -397.497 where: short stacking energy: -149.232 Base-Backbone interact. energy: -0.020 local terms energy: -151.913005 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -48.076 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: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -563.248314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.248314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.424345 (E_RNA) where: Base-Base interactions energy: -415.934 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.162 local terms energy: -150.812435 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.484 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -492.289400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.289400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.150160 (E_RNA) where: Base-Base interactions energy: -367.587 where: short stacking energy: -126.563 Base-Backbone interact. energy: -0.294 local terms energy: -126.269405 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 1.861 (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: 306 Temperature: 0.900000 Total energy: -603.902282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.902282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.385985 (E_RNA) where: Base-Base interactions energy: -442.089 where: short stacking energy: -176.799 Base-Backbone interact. energy: -0.003 local terms energy: -162.294499 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -596.287365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.287365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.579751 (E_RNA) where: Base-Base interactions energy: -435.192 where: short stacking energy: -171.577 Base-Backbone interact. energy: -0.001 local terms energy: -161.387703 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -596.347136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.347136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.446648 (E_RNA) where: Base-Base interactions energy: -441.362 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.000 local terms energy: -155.384754 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.100 (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: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -587.351791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.351791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.418556 (E_RNA) where: Base-Base interactions energy: -436.977 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.001 local terms energy: -150.831510 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -584.125406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.125406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.290699 (E_RNA) where: Base-Base interactions energy: -425.572 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.001 local terms energy: -158.718018 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -50.803 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: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -578.344737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.344737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.376393 (E_RNA) where: Base-Base interactions energy: -435.220 where: short stacking energy: -171.123 Base-Backbone interact. energy: -0.018 local terms energy: -143.138609 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -568.051921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.051921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.533715 (E_RNA) where: Base-Base interactions energy: -423.527 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.003 local terms energy: -145.003646 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -48.017 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: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -549.875286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.875286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.469647 (E_RNA) where: Base-Base interactions energy: -409.573 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.001 local terms energy: -140.896336 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -47.803 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: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -548.857331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.857331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.283677 (E_RNA) where: Base-Base interactions energy: -403.352 where: short stacking energy: -156.016 Base-Backbone interact. energy: -0.006 local terms energy: -145.925711 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -486.682466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.682466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.063576 (E_RNA) where: Base-Base interactions energy: -372.551 where: short stacking energy: -139.757 Base-Backbone interact. energy: -0.102 local terms energy: -115.410326 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -599.699023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.699023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.959031 (E_RNA) where: Base-Base interactions energy: -446.992 where: short stacking energy: -177.656 Base-Backbone interact. energy: -0.002 local terms energy: -152.965041 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -606.149720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.149720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.266065 (E_RNA) where: Base-Base interactions energy: -439.167 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.001 local terms energy: -167.098155 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -601.786920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.786920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.906736 (E_RNA) where: Base-Base interactions energy: -434.859 where: short stacking energy: -170.011 Base-Backbone interact. energy: -0.004 local terms energy: -167.197380 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -582.214142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.214142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.360850 (E_RNA) where: Base-Base interactions energy: -439.505 where: short stacking energy: -169.777 Base-Backbone interact. energy: -0.024 local terms energy: -142.831646 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -46.598 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: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -582.025850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.025850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.247189 (E_RNA) where: Base-Base interactions energy: -427.898 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.000 local terms energy: -154.349150 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -568.392635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.392635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.990768 (E_RNA) where: Base-Base interactions energy: -416.577 where: short stacking energy: -155.451 Base-Backbone interact. energy: -0.158 local terms energy: -152.256087 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -46.619 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: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -570.850511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.850511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.126181 (E_RNA) where: Base-Base interactions energy: -423.417 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.010 local terms energy: -147.699108 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -557.210255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.210255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.977683 (E_RNA) where: Base-Base interactions energy: -411.719 where: short stacking energy: -153.319 Base-Backbone interact. energy: -0.245 local terms energy: -146.832576 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -553.153491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.153491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.737300 (E_RNA) where: Base-Base interactions energy: -412.763 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.124 local terms energy: -140.849919 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -46.825 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: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -482.632395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.632395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.363930 (E_RNA) where: Base-Base interactions energy: -371.016 where: short stacking energy: -130.503 Base-Backbone interact. energy: -0.311 local terms energy: -113.036637 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -10.694 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -601.183543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.183543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.518792 (E_RNA) where: Base-Base interactions energy: -434.482 where: short stacking energy: -173.086 Base-Backbone interact. energy: -0.044 local terms energy: -166.993321 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -600.838184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.838184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.929344 (E_RNA) where: Base-Base interactions energy: -431.070 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.016 local terms energy: -169.843871 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -50.022 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: 308 Temperature: 1.000000 Total energy: -588.481201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.481201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.056504 (E_RNA) where: Base-Base interactions energy: -432.299 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.686 local terms energy: -156.070784 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -48.502 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: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -591.636486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.636486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.003293 (E_RNA) where: Base-Base interactions energy: -431.842 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.122 local terms energy: -160.038472 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -585.462384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.462384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.700300 (E_RNA) where: Base-Base interactions energy: -429.757 where: short stacking energy: -168.432 Base-Backbone interact. energy: -0.019 local terms energy: -155.924242 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -570.705501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.705501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.982879 (E_RNA) where: Base-Base interactions energy: -417.970 where: short stacking energy: -160.318 Base-Backbone interact. energy: -0.008 local terms energy: -153.004692 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -574.392349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.392349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.695722 (E_RNA) where: Base-Base interactions energy: -431.533 where: short stacking energy: -171.247 Base-Backbone interact. energy: -0.002 local terms energy: -143.160567 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -567.918617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.918617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.061862 (E_RNA) where: Base-Base interactions energy: -414.742 where: short stacking energy: -159.660 Base-Backbone interact. energy: 1.938 local terms energy: -155.258071 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -48.777 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: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -553.393341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.393341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.785652 (E_RNA) where: Base-Base interactions energy: -415.744 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.723 local terms energy: -137.318766 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -488.866731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.866731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.722280 (E_RNA) where: Base-Base interactions energy: -350.740 where: short stacking energy: -132.189 Base-Backbone interact. energy: -0.282 local terms energy: -138.700055 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -38.285 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: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -602.220748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.220748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.497159 (E_RNA) where: Base-Base interactions energy: -444.353 where: short stacking energy: -172.124 Base-Backbone interact. energy: -0.012 local terms energy: -158.132329 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -608.995609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.995609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.074923 (E_RNA) where: Base-Base interactions energy: -441.339 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.003 local terms energy: -167.733118 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -51.811 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: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -602.028276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.028276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.276733 (E_RNA) where: Base-Base interactions energy: -443.746 where: short stacking energy: -177.837 Base-Backbone interact. energy: -0.001 local terms energy: -158.530138 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -50.683 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: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -598.249698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.249698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.383876 (E_RNA) where: Base-Base interactions energy: -434.947 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.023 local terms energy: -163.413592 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -578.027510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.027510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.373731 (E_RNA) where: Base-Base interactions energy: -428.931 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.294 local terms energy: -149.900324 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -580.875557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.875557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.021800 (E_RNA) where: Base-Base interactions energy: -428.330 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.004 local terms energy: -153.123478 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -560.732455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.732455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.928313 (E_RNA) where: Base-Base interactions energy: -417.816 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.290 local terms energy: -142.822118 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -555.768877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.768877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.682117 (E_RNA) where: Base-Base interactions energy: -410.489 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.044 local terms energy: -146.149638 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -559.585018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.585018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.094166 (E_RNA) where: Base-Base interactions energy: -412.803 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.576 local terms energy: -146.715481 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -476.038922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.038922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.427371 (E_RNA) where: Base-Base interactions energy: -364.847 where: short stacking energy: -140.889 Base-Backbone interact. energy: 1.672 local terms energy: -118.251965 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 5.388 (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: 310 Temperature: 0.900000 Total energy: -608.653189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.653189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.963367 (E_RNA) where: Base-Base interactions energy: -444.365 where: short stacking energy: -177.198 Base-Backbone interact. energy: -0.004 local terms energy: -164.594378 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -50.453 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: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -605.490200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.490200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.767778 (E_RNA) where: Base-Base interactions energy: -445.262 where: short stacking energy: -175.295 Base-Backbone interact. energy: -0.017 local terms energy: -160.488996 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -603.799546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.799546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.045954 (E_RNA) where: Base-Base interactions energy: -434.597 where: short stacking energy: -165.021 Base-Backbone interact. energy: -0.003 local terms energy: -169.446500 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -592.688363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.688363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.825085 (E_RNA) where: Base-Base interactions energy: -429.729 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.002 local terms energy: -163.094270 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -593.000958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.000958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.587998 (E_RNA) where: Base-Base interactions energy: -429.272 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.004 local terms energy: -164.311962 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -572.456075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.456075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.639437 (E_RNA) where: Base-Base interactions energy: -420.791 where: short stacking energy: -164.813 Base-Backbone interact. energy: 0.026 local terms energy: -152.513877 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -573.382597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.382597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.886356 (E_RNA) where: Base-Base interactions energy: -421.903 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.001 local terms energy: -151.982470 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -49.894 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: 310 Temperature: 1.250000 Total energy: -560.093774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.093774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.313498 (E_RNA) where: Base-Base interactions energy: -419.274 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.128 local terms energy: -140.911750 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -48.554 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: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -551.306481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.306481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.118898 (E_RNA) where: Base-Base interactions energy: -416.051 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.008 local terms energy: -136.059257 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -44.321 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: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -479.402862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.402862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.490345 (E_RNA) where: Base-Base interactions energy: -362.891 where: short stacking energy: -143.114 Base-Backbone interact. energy: -0.596 local terms energy: -118.003800 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 2.087 (S_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: -608.801572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.801572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.040318 (E_RNA) where: Base-Base interactions energy: -446.293 where: short stacking energy: -171.161 Base-Backbone interact. energy: -0.238 local terms energy: -162.508492 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -608.622697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.622697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.673225 (E_RNA) where: Base-Base interactions energy: -436.318 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.298 local terms energy: -172.057461 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -596.155438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.155438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.511037 (E_RNA) where: Base-Base interactions energy: -433.551 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.000 local terms energy: -162.959238 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -590.808139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.808139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.455939 (E_RNA) where: Base-Base interactions energy: -427.316 where: short stacking energy: -172.625 Base-Backbone interact. energy: -0.005 local terms energy: -164.134611 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -49.894 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: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -589.862834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.862834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.036433 (E_RNA) where: Base-Base interactions energy: -427.110 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.000 local terms energy: -162.925617 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -584.843656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.843656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.390346 (E_RNA) where: Base-Base interactions energy: -423.805 where: short stacking energy: -163.079 Base-Backbone interact. energy: -0.003 local terms energy: -161.582726 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.115 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: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -573.160772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.160772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.428339 (E_RNA) where: Base-Base interactions energy: -419.164 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.004 local terms energy: -154.260862 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -559.363625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.363625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.669865 (E_RNA) where: Base-Base interactions energy: -416.808 where: short stacking energy: -155.638 Base-Backbone interact. energy: -0.001 local terms energy: -142.860588 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -564.383859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.383859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.586686 (E_RNA) where: Base-Base interactions energy: -423.355 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.618 local terms energy: -140.844724 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.203 (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: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -487.287717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.287717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.874568 (E_RNA) where: Base-Base interactions energy: -366.853 where: short stacking energy: -143.188 Base-Backbone interact. energy: 0.952 local terms energy: -123.974151 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -613.205176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.205176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.306734 (E_RNA) where: Base-Base interactions energy: -441.861 where: short stacking energy: -173.053 Base-Backbone interact. energy: -0.002 local terms energy: -171.443647 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -53.754 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -607.220761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.220761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.396607 (E_RNA) where: Base-Base interactions energy: -443.849 where: short stacking energy: -173.064 Base-Backbone interact. energy: -0.124 local terms energy: -163.423256 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -50.810 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: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -598.904748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.904748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.262585 (E_RNA) where: Base-Base interactions energy: -445.150 where: short stacking energy: -175.328 Base-Backbone interact. energy: -0.002 local terms energy: -154.110589 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -593.652351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.652351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.214927 (E_RNA) where: Base-Base interactions energy: -435.547 where: short stacking energy: -176.310 Base-Backbone interact. energy: -0.123 local terms energy: -158.545125 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -582.511960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.511960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.851645 (E_RNA) where: Base-Base interactions energy: -428.814 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.001 local terms energy: -154.037396 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -48.492 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: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -588.307152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.307152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.828155 (E_RNA) where: Base-Base interactions energy: -427.473 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.004 local terms energy: -161.831011 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -570.627082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.627082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.745732 (E_RNA) where: Base-Base interactions energy: -419.055 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.055 local terms energy: -151.636107 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -581.562267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.562267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.897839 (E_RNA) where: Base-Base interactions energy: -426.902 where: short stacking energy: -165.850 Base-Backbone interact. energy: -0.001 local terms energy: -154.994568 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -50.713 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: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -573.294263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.294263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.390757 (E_RNA) where: Base-Base interactions energy: -421.373 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.005 local terms energy: -152.012711 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -477.031347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.031347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.398284 (E_RNA) where: Base-Base interactions energy: -352.912 where: short stacking energy: -132.680 Base-Backbone interact. energy: 0.623 local terms energy: -127.108863 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 2.367 (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: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -618.207052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.207052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.319206 (E_RNA) where: Base-Base interactions energy: -440.672 where: short stacking energy: -173.740 Base-Backbone interact. energy: -0.000 local terms energy: -177.646570 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -52.801 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -608.275631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.275631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.302405 (E_RNA) where: Base-Base interactions energy: -453.945 where: short stacking energy: -174.598 Base-Backbone interact. energy: -0.001 local terms energy: -154.356618 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -602.577377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.577377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.744997 (E_RNA) where: Base-Base interactions energy: -439.489 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.001 local terms energy: -163.254435 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -52.016 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: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -596.482295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.482295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.693144 (E_RNA) where: Base-Base interactions energy: -449.376 where: short stacking energy: -175.978 Base-Backbone interact. energy: -0.000 local terms energy: -147.317001 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -50.583 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: 313 Temperature: 1.100000 Total energy: -585.040823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.040823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.216193 (E_RNA) where: Base-Base interactions energy: -424.084 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.004 local terms energy: -161.127766 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -579.099530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.099530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.238188 (E_RNA) where: Base-Base interactions energy: -431.465 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.007 local terms energy: -148.121197 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -570.288312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.288312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.463034 (E_RNA) where: Base-Base interactions energy: -422.220 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.006 local terms energy: -149.235945 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -569.770106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.770106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.282482 (E_RNA) where: Base-Base interactions energy: -430.934 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.001 local terms energy: -139.706455 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -554.422241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.422241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.106647 (E_RNA) where: Base-Base interactions energy: -407.489 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.004 local terms energy: -147.613571 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -49.416 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: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -501.396222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.396222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.779086 (E_RNA) where: Base-Base interactions energy: -372.013 where: short stacking energy: -138.000 Base-Backbone interact. energy: 1.135 local terms energy: -132.900757 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 2.383 (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: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -618.589730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.589730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.878295 (E_RNA) where: Base-Base interactions energy: -443.909 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.578 local terms energy: -174.390960 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -599.264738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.264738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.605127 (E_RNA) where: Base-Base interactions energy: -436.202 where: short stacking energy: -173.889 Base-Backbone interact. energy: -0.123 local terms energy: -163.279781 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -601.430445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.430445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.575691 (E_RNA) where: Base-Base interactions energy: -442.271 where: short stacking energy: -173.360 Base-Backbone interact. energy: -0.001 local terms energy: -159.303230 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -49.797 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: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -598.879177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.879177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.481982 (E_RNA) where: Base-Base interactions energy: -439.394 where: short stacking energy: -172.212 Base-Backbone interact. energy: -0.001 local terms energy: -160.087798 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -50.033 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: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -589.060291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.060291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.296884 (E_RNA) where: Base-Base interactions energy: -440.163 where: short stacking energy: -170.225 Base-Backbone interact. energy: -0.217 local terms energy: -149.382055 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -586.098157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.098157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.357817 (E_RNA) where: Base-Base interactions energy: -423.558 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.005 local terms energy: -162.794616 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -576.847549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.847549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.175271 (E_RNA) where: Base-Base interactions energy: -424.955 where: short stacking energy: -167.185 Base-Backbone interact. energy: -0.009 local terms energy: -152.211202 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -551.444590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.444590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.987825 (E_RNA) where: Base-Base interactions energy: -410.820 where: short stacking energy: -159.029 Base-Backbone interact. energy: -0.022 local terms energy: -141.145572 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -45.280 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: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -568.616743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.616743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.812340 (E_RNA) where: Base-Base interactions energy: -414.318 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.051 local terms energy: -154.443328 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -51.835 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: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -466.224937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.224937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.605333 (E_RNA) where: Base-Base interactions energy: -352.100 where: short stacking energy: -130.308 Base-Backbone interact. energy: -0.394 local terms energy: -115.110423 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 1.380 (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: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -609.798825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.798825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.968382 (E_RNA) where: Base-Base interactions energy: -450.173 where: short stacking energy: -172.095 Base-Backbone interact. energy: -0.001 local terms energy: -159.794183 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -48.976 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: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -608.637121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.637121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.717699 (E_RNA) where: Base-Base interactions energy: -439.464 where: short stacking energy: -173.638 Base-Backbone interact. energy: -0.587 local terms energy: -168.666865 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -50.547 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: 315 Temperature: 1.000000 Total energy: -593.412100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.412100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.520807 (E_RNA) where: Base-Base interactions energy: -438.088 where: short stacking energy: -174.616 Base-Backbone interact. energy: -0.061 local terms energy: -155.371383 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -589.965600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.965600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.105257 (E_RNA) where: Base-Base interactions energy: -435.657 where: short stacking energy: -166.370 Base-Backbone interact. energy: -0.001 local terms energy: -154.447591 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -585.162119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.162119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.464871 (E_RNA) where: Base-Base interactions energy: -435.832 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.001 local terms energy: -149.631742 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -51.110 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: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -584.597441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.597441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.728961 (E_RNA) where: Base-Base interactions energy: -426.755 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.001 local terms energy: -157.972509 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -567.056977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.056977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.197463 (E_RNA) where: Base-Base interactions energy: -418.251 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.003 local terms energy: -149.033695 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -562.368735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.368735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.945757 (E_RNA) where: Base-Base interactions energy: -413.370 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.001 local terms energy: -149.574649 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -552.873978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.873978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.366957 (E_RNA) where: Base-Base interactions energy: -411.076 where: short stacking energy: -154.157 Base-Backbone interact. energy: -0.579 local terms energy: -141.712295 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -47.377 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: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -472.052242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.052242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.718757 (E_RNA) where: Base-Base interactions energy: -362.694 where: short stacking energy: -130.237 Base-Backbone interact. energy: -0.313 local terms energy: -111.712111 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -600.393572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.393572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.550763 (E_RNA) where: Base-Base interactions energy: -439.478 where: short stacking energy: -170.921 Base-Backbone interact. energy: -0.413 local terms energy: -160.659851 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -612.711589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.711589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.850064 (E_RNA) where: Base-Base interactions energy: -445.284 where: short stacking energy: -172.252 Base-Backbone interact. energy: -0.042 local terms energy: -167.524427 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -48.734 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: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -596.820351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.820351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.848555 (E_RNA) where: Base-Base interactions energy: -434.497 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.252 local terms energy: -162.099787 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -592.591235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.591235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.988744 (E_RNA) where: Base-Base interactions energy: -427.583 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.001 local terms energy: -165.404525 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -50.118 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: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -590.081096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.081096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.300257 (E_RNA) where: Base-Base interactions energy: -429.168 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.001 local terms energy: -161.131577 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -50.991 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: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -578.502753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.502753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.705297 (E_RNA) where: Base-Base interactions energy: -429.872 where: short stacking energy: -168.607 Base-Backbone interact. energy: -0.338 local terms energy: -148.495224 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -575.498405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.498405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.138444 (E_RNA) where: Base-Base interactions energy: -425.423 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.011 local terms energy: -152.301462 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -560.177792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.177792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.323656 (E_RNA) where: Base-Base interactions energy: -429.263 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.041 local terms energy: -131.019118 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -564.923440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.923440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.335288 (E_RNA) where: Base-Base interactions energy: -416.948 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.012 local terms energy: -148.375688 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -468.451221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.451221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.830326 (E_RNA) where: Base-Base interactions energy: -350.113 where: short stacking energy: -128.960 Base-Backbone interact. energy: 1.693 local terms energy: -124.409566 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -604.008840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.008840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.171620 (E_RNA) where: Base-Base interactions energy: -445.858 where: short stacking energy: -171.729 Base-Backbone interact. energy: -0.030 local terms energy: -158.282830 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -49.627 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: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -592.632202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.632202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.793866 (E_RNA) where: Base-Base interactions energy: -435.772 where: short stacking energy: -171.621 Base-Backbone interact. energy: -0.001 local terms energy: -157.021176 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -48.514 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: 317 Temperature: 1.000000 Total energy: -593.371756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.371756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.517737 (E_RNA) where: Base-Base interactions energy: -437.905 where: short stacking energy: -172.317 Base-Backbone interact. energy: -0.002 local terms energy: -155.610457 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -49.293 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: 317 Temperature: 1.050000 Total energy: -587.201829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.201829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.954412 (E_RNA) where: Base-Base interactions energy: -433.846 where: short stacking energy: -172.975 Base-Backbone interact. energy: -0.001 local terms energy: -154.107954 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -592.731622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.731622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.120859 (E_RNA) where: Base-Base interactions energy: -428.479 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.044 local terms energy: -164.597613 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -571.309391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.309391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.511129 (E_RNA) where: Base-Base interactions energy: -422.652 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.011 local terms energy: -149.746767 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -577.492409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.492409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.677903 (E_RNA) where: Base-Base interactions energy: -437.422 where: short stacking energy: -174.415 Base-Backbone interact. energy: -0.044 local terms energy: -140.212009 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -564.150283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.150283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.295350 (E_RNA) where: Base-Base interactions energy: -411.911 where: short stacking energy: -156.256 Base-Backbone interact. energy: -0.025 local terms energy: -152.358961 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -555.110284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.110284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.512670 (E_RNA) where: Base-Base interactions energy: -412.284 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.122 local terms energy: -143.106213 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -474.359352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.359352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.910606 (E_RNA) where: Base-Base interactions energy: -365.906 where: short stacking energy: -137.891 Base-Backbone interact. energy: 0.424 local terms energy: -110.427969 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -602.148613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.148613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.499792 (E_RNA) where: Base-Base interactions energy: -434.330 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.033 local terms energy: -168.136813 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -604.535511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.535511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.651131 (E_RNA) where: Base-Base interactions energy: -442.617 where: short stacking energy: -171.624 Base-Backbone interact. energy: -0.126 local terms energy: -161.908545 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -605.256767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.256767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.667518 (E_RNA) where: Base-Base interactions energy: -443.516 where: short stacking energy: -174.108 Base-Backbone interact. energy: -0.164 local terms energy: -161.987716 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -587.094739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.094739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.304163 (E_RNA) where: Base-Base interactions energy: -445.518 where: short stacking energy: -171.200 Base-Backbone interact. energy: -0.002 local terms energy: -141.784381 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -49.561 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: 318 Temperature: 1.100000 Total energy: -582.755036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.755036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.968140 (E_RNA) where: Base-Base interactions energy: -434.070 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.157 local terms energy: -148.740895 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -582.126070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.126070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.512250 (E_RNA) where: Base-Base interactions energy: -427.509 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.007 local terms energy: -154.996108 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -570.555146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.555146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.398382 (E_RNA) where: Base-Base interactions energy: -421.712 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.013 local terms energy: -149.672918 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -48.152 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: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -570.346777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.346777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.663086 (E_RNA) where: Base-Base interactions energy: -427.266 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.001 local terms energy: -143.396034 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -564.204539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.204539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.509999 (E_RNA) where: Base-Base interactions energy: -414.284 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.002 local terms energy: -150.224652 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -49.654 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: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -475.015989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.015989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.442206 (E_RNA) where: Base-Base interactions energy: -348.175 where: short stacking energy: -138.234 Base-Backbone interact. energy: 6.573 local terms energy: -136.839663 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -605.924934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.924934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.265248 (E_RNA) where: Base-Base interactions energy: -438.229 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.005 local terms energy: -168.030276 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -602.516156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.516156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.700572 (E_RNA) where: Base-Base interactions energy: -431.528 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.009 local terms energy: -171.162787 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -594.405158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.405158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.568784 (E_RNA) where: Base-Base interactions energy: -437.685 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.012 local terms energy: -157.211995 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -593.294976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.294976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.358084 (E_RNA) where: Base-Base interactions energy: -438.178 where: short stacking energy: -173.428 Base-Backbone interact. energy: -0.002 local terms energy: -155.178223 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -50.352 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: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -583.048693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.048693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.474564 (E_RNA) where: Base-Base interactions energy: -430.008 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.001 local terms energy: -153.466047 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -47.626 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: 319 Temperature: 1.150000 Total energy: -581.674143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.674143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.238803 (E_RNA) where: Base-Base interactions energy: -427.852 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.002 local terms energy: -154.385533 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -47.750 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: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -563.016227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.016227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.360651 (E_RNA) where: Base-Base interactions energy: -415.065 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.009 local terms energy: -148.877132 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -555.186363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.186363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.479448 (E_RNA) where: Base-Base interactions energy: -409.157 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.018 local terms energy: -146.305082 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -557.477607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.477607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.026570 (E_RNA) where: Base-Base interactions energy: -414.675 where: short stacking energy: -160.572 Base-Backbone interact. energy: -0.001 local terms energy: -143.350268 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -46.596 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: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -490.905774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.905774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.668841 (E_RNA) where: Base-Base interactions energy: -349.917 where: short stacking energy: -134.082 Base-Backbone interact. energy: -0.251 local terms energy: -144.500868 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -612.049842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.049842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.133235 (E_RNA) where: Base-Base interactions energy: -440.770 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.003 local terms energy: -171.360993 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -604.497706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.497706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.654631 (E_RNA) where: Base-Base interactions energy: -448.450 where: short stacking energy: -171.638 Base-Backbone interact. energy: -0.245 local terms energy: -155.959877 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -596.598447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.598447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.713012 (E_RNA) where: Base-Base interactions energy: -443.823 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.002 local terms energy: -152.888761 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -590.668197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.668197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.169014 (E_RNA) where: Base-Base interactions energy: -436.231 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.001 local terms energy: -155.329994 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -592.956176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.956176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.097720 (E_RNA) where: Base-Base interactions energy: -434.181 where: short stacking energy: -172.655 Base-Backbone interact. energy: -0.007 local terms energy: -158.910160 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -50.336 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: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -574.820090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.820090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.068513 (E_RNA) where: Base-Base interactions energy: -422.223 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.239 local terms energy: -152.755879 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -573.498389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.498389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.760745 (E_RNA) where: Base-Base interactions energy: -425.837 where: short stacking energy: -164.193 Base-Backbone interact. energy: 1.596 local terms energy: -149.520225 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -48.301 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: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -558.793470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.793470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.043132 (E_RNA) where: Base-Base interactions energy: -419.283 where: short stacking energy: -162.475 Base-Backbone interact. energy: -0.579 local terms energy: -139.180649 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -556.068685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.068685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.768035 (E_RNA) where: Base-Base interactions energy: -397.557 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.007 local terms energy: -159.204105 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -50.074 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: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -476.375500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.375500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.688106 (E_RNA) where: Base-Base interactions energy: -351.371 where: short stacking energy: -134.981 Base-Backbone interact. energy: -0.284 local terms energy: -127.032710 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -611.869217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.869217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.132550 (E_RNA) where: Base-Base interactions energy: -442.819 where: short stacking energy: -171.830 Base-Backbone interact. energy: -0.000 local terms energy: -169.312790 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -597.099339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.099339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.288513 (E_RNA) where: Base-Base interactions energy: -440.910 where: short stacking energy: -173.660 Base-Backbone interact. energy: -0.004 local terms energy: -156.375103 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -590.639769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.639769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.208974 (E_RNA) where: Base-Base interactions energy: -436.841 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.002 local terms energy: -154.366852 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -593.528494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.528494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.760354 (E_RNA) where: Base-Base interactions energy: -431.781 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.590 local terms energy: -161.389229 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -53.321 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: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -580.458801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.458801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.027086 (E_RNA) where: Base-Base interactions energy: -423.666 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.000 local terms energy: -157.360512 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -580.652716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.652716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.881273 (E_RNA) where: Base-Base interactions energy: -423.085 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.004 local terms energy: -157.792194 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -565.760682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.760682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.077224 (E_RNA) where: Base-Base interactions energy: -415.956 where: short stacking energy: -159.917 Base-Backbone interact. energy: -0.001 local terms energy: -150.120585 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -47.457 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: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -567.360213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.360213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.832301 (E_RNA) where: Base-Base interactions energy: -424.046 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.001 local terms energy: -143.784902 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -536.944126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.944126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.488499 (E_RNA) where: Base-Base interactions energy: -402.123 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.001 local terms energy: -135.364913 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -489.257476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.257476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.461742 (E_RNA) where: Base-Base interactions energy: -356.410 where: short stacking energy: -130.408 Base-Backbone interact. energy: -1.023 local terms energy: -135.028269 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -608.814669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.814669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.909737 (E_RNA) where: Base-Base interactions energy: -451.245 where: short stacking energy: -177.802 Base-Backbone interact. energy: -0.002 local terms energy: -157.662557 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -49.198 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: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -600.205919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.205919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.476570 (E_RNA) where: Base-Base interactions energy: -447.136 where: short stacking energy: -173.899 Base-Backbone interact. energy: -0.005 local terms energy: -153.336264 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -48.042 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: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -596.801156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.801156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.019904 (E_RNA) where: Base-Base interactions energy: -437.810 where: short stacking energy: -167.473 Base-Backbone interact. energy: -0.009 local terms energy: -159.201534 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -588.221414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.221414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.861048 (E_RNA) where: Base-Base interactions energy: -430.504 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.001 local terms energy: -158.356417 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -582.772184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.772184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.218439 (E_RNA) where: Base-Base interactions energy: -423.146 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.004 local terms energy: -160.068943 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -51.293 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: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -576.834534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.834534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.921023 (E_RNA) where: Base-Base interactions energy: -431.945 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.009 local terms energy: -144.966941 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -586.523637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.523637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.207840 (E_RNA) where: Base-Base interactions energy: -442.634 where: short stacking energy: -171.438 Base-Backbone interact. energy: -0.076 local terms energy: -144.497220 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -552.202778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.202778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.311022 (E_RNA) where: Base-Base interactions energy: -414.399 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.181 local terms energy: -138.175695 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -556.915902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.915902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.395580 (E_RNA) where: Base-Base interactions energy: -412.776 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.042 local terms energy: -144.577544 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -472.565147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.565147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.696959 (E_RNA) where: Base-Base interactions energy: -361.211 where: short stacking energy: -134.047 Base-Backbone interact. energy: -0.239 local terms energy: -113.247289 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -605.209229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.209229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.267455 (E_RNA) where: Base-Base interactions energy: -442.598 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.001 local terms energy: -162.846778 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -600.755347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.755347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.062093 (E_RNA) where: Base-Base interactions energy: -441.825 where: short stacking energy: -171.505 Base-Backbone interact. energy: -0.000 local terms energy: -159.236571 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -48.327 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: 323 Temperature: 1.000000 Total energy: -588.512905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.512905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.765188 (E_RNA) where: Base-Base interactions energy: -428.458 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.010 local terms energy: -160.297109 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -47.551 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: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -578.310772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.310772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.466824 (E_RNA) where: Base-Base interactions energy: -424.393 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.003 local terms energy: -156.368250 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -579.568056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.568056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.265271 (E_RNA) where: Base-Base interactions energy: -419.200 where: short stacking energy: -166.665 Base-Backbone interact. energy: 0.027 local terms energy: -161.091904 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -575.816975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.816975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.218491 (E_RNA) where: Base-Base interactions energy: -433.107 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.003 local terms energy: -143.108996 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -49.072 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: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -574.749764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.749764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.890412 (E_RNA) where: Base-Base interactions energy: -423.476 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.242 local terms energy: -151.172926 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -570.063515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.063515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.609775 (E_RNA) where: Base-Base interactions energy: -425.898 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.000 local terms energy: -144.711449 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -49.645 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: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -545.286407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.286407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.565996 (E_RNA) where: Base-Base interactions energy: -396.376 where: short stacking energy: -147.471 Base-Backbone interact. energy: -0.304 local terms energy: -148.886286 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -504.359135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.359135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.504680 (E_RNA) where: Base-Base interactions energy: -383.641 where: short stacking energy: -138.113 Base-Backbone interact. energy: -0.296 local terms energy: -121.567850 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -35.652 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: 324 Temperature: 0.900000 Total energy: -606.640807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.640807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.886615 (E_RNA) where: Base-Base interactions energy: -446.945 where: short stacking energy: -172.101 Base-Backbone interact. energy: -0.001 local terms energy: -159.941119 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -600.691990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.691990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.722406 (E_RNA) where: Base-Base interactions energy: -444.284 where: short stacking energy: -174.244 Base-Backbone interact. energy: -0.041 local terms energy: -156.397336 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -49.158 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: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -599.809908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.809908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.959866 (E_RNA) where: Base-Base interactions energy: -446.861 where: short stacking energy: -174.542 Base-Backbone interact. energy: -0.044 local terms energy: -153.055247 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -48.757 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: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -593.162893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.162893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.499723 (E_RNA) where: Base-Base interactions energy: -436.688 where: short stacking energy: -171.719 Base-Backbone interact. energy: -0.001 local terms energy: -156.930565 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.337 (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: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -588.928846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.928846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.320744 (E_RNA) where: Base-Base interactions energy: -437.437 where: short stacking energy: -172.743 Base-Backbone interact. energy: -0.366 local terms energy: -151.517854 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -50.318 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: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -584.744592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.744592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.987061 (E_RNA) where: Base-Base interactions energy: -424.819 where: short stacking energy: -169.703 Base-Backbone interact. energy: -0.042 local terms energy: -160.126685 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -50.991 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: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -571.215359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.215359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.532716 (E_RNA) where: Base-Base interactions energy: -418.861 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.255 local terms energy: -152.417072 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -554.558227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.558227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.224382 (E_RNA) where: Base-Base interactions energy: -421.356 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.012 local terms energy: -134.579298 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -553.468121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.468121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.757715 (E_RNA) where: Base-Base interactions energy: -415.771 where: short stacking energy: -158.076 Base-Backbone interact. energy: -0.172 local terms energy: -137.815013 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -48.557 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: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -480.598022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.598022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.342706 (E_RNA) where: Base-Base interactions energy: -357.356 where: short stacking energy: -128.110 Base-Backbone interact. energy: 0.143 local terms energy: -125.283167 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -613.246466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.246466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.631042 (E_RNA) where: Base-Base interactions energy: -449.483 where: short stacking energy: -174.309 Base-Backbone interact. energy: -0.001 local terms energy: -164.147923 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -598.004593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.004593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.309684 (E_RNA) where: Base-Base interactions energy: -448.957 where: short stacking energy: -179.415 Base-Backbone interact. energy: -0.042 local terms energy: -149.310642 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -605.350082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.350082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.525804 (E_RNA) where: Base-Base interactions energy: -448.606 where: short stacking energy: -176.047 Base-Backbone interact. energy: -0.001 local terms energy: -156.919283 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -51.291 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: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -593.235798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.235798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.241464 (E_RNA) where: Base-Base interactions energy: -433.461 where: short stacking energy: -167.203 Base-Backbone interact. energy: -0.006 local terms energy: -160.208266 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -590.772679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.772679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.125043 (E_RNA) where: Base-Base interactions energy: -430.581 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.156 local terms energy: -160.388314 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -50.306 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: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -575.656094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.656094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.978637 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -168.350 Base-Backbone interact. energy: -0.001 local terms energy: -144.442527 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -48.891 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: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -575.207441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.207441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.685148 (E_RNA) where: Base-Base interactions energy: -428.725 where: short stacking energy: -169.653 Base-Backbone interact. energy: -0.283 local terms energy: -146.677601 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -565.559271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.559271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.867216 (E_RNA) where: Base-Base interactions energy: -429.078 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.004 local terms energy: -136.785275 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -540.310086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.310086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.554638 (E_RNA) where: Base-Base interactions energy: -405.543 where: short stacking energy: -153.979 Base-Backbone interact. energy: -0.001 local terms energy: -135.010779 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -466.385894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.385894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.877283 (E_RNA) where: Base-Base interactions energy: -364.547 where: short stacking energy: -139.460 Base-Backbone interact. energy: -0.979 local terms energy: -105.328427 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -609.421441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.421441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.482821 (E_RNA) where: Base-Base interactions energy: -449.585 where: short stacking energy: -172.670 Base-Backbone interact. energy: -0.002 local terms energy: -160.376063 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -597.060272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.060272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.179356 (E_RNA) where: Base-Base interactions energy: -441.370 where: short stacking energy: -172.681 Base-Backbone interact. energy: -0.001 local terms energy: -155.808224 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -48.615 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: 326 Temperature: 1.000000 Total energy: -599.063512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.063512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.514471 (E_RNA) where: Base-Base interactions energy: -439.427 where: short stacking energy: -172.853 Base-Backbone interact. energy: -0.083 local terms energy: -160.004049 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -50.387 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: 326 Temperature: 1.050000 Total energy: -592.944445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.944445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.323352 (E_RNA) where: Base-Base interactions energy: -426.784 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.001 local terms energy: -166.538689 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -49.372 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: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -598.150075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.150075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.462595 (E_RNA) where: Base-Base interactions energy: -439.484 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.000 local terms energy: -158.977863 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -571.376955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.376955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.723189 (E_RNA) where: Base-Base interactions energy: -425.258 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.173 local terms energy: -146.291854 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -576.483314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.483314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.871342 (E_RNA) where: Base-Base interactions energy: -428.177 where: short stacking energy: -166.370 Base-Backbone interact. energy: -0.043 local terms energy: -148.651556 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -569.075536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.075536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.480299 (E_RNA) where: Base-Base interactions energy: -421.812 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.002 local terms energy: -147.665861 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -554.588859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.588859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.966749 (E_RNA) where: Base-Base interactions energy: -416.066 where: short stacking energy: -160.327 Base-Backbone interact. energy: -0.001 local terms energy: -138.899574 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -479.044389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.044389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.075049 (E_RNA) where: Base-Base interactions energy: -358.038 where: short stacking energy: -127.066 Base-Backbone interact. energy: 1.199 local terms energy: -125.235426 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -600.980355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.980355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.134809 (E_RNA) where: Base-Base interactions energy: -444.347 where: short stacking energy: -173.477 Base-Backbone interact. energy: -0.001 local terms energy: -156.975006 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -597.276677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.276677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.656837 (E_RNA) where: Base-Base interactions energy: -439.542 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.001 local terms energy: -158.113843 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -589.946953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.946953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.507390 (E_RNA) where: Base-Base interactions energy: -433.220 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.000 local terms energy: -157.287099 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -595.551719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.551719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.638993 (E_RNA) where: Base-Base interactions energy: -439.855 where: short stacking energy: -167.989 Base-Backbone interact. energy: -0.002 local terms energy: -155.781971 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -50.819 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: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -585.330096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.330096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.529383 (E_RNA) where: Base-Base interactions energy: -438.899 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.002 local terms energy: -146.628658 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -578.809248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.809248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.332735 (E_RNA) where: Base-Base interactions energy: -435.075 where: short stacking energy: -171.959 Base-Backbone interact. energy: -0.005 local terms energy: -144.252956 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -573.003192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.003192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.429950 (E_RNA) where: Base-Base interactions energy: -425.534 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.290 local terms energy: -147.605853 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -565.129836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.129836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.523448 (E_RNA) where: Base-Base interactions energy: -422.979 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.000 local terms energy: -142.543920 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -551.957756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.957756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.179221 (E_RNA) where: Base-Base interactions energy: -410.749 where: short stacking energy: -153.105 Base-Backbone interact. energy: -0.002 local terms energy: -141.427818 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -506.688118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.688118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.506389 (E_RNA) where: Base-Base interactions energy: -367.485 where: short stacking energy: -137.286 Base-Backbone interact. energy: -0.582 local terms energy: -141.439258 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -614.573051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.573051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.690570 (E_RNA) where: Base-Base interactions energy: -444.058 where: short stacking energy: -171.880 Base-Backbone interact. energy: -0.001 local terms energy: -170.631784 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -49.968 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: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -593.108084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.108084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.327458 (E_RNA) where: Base-Base interactions energy: -434.789 where: short stacking energy: -169.968 Base-Backbone interact. energy: -0.156 local terms energy: -158.382706 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -597.780913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.780913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.901791 (E_RNA) where: Base-Base interactions energy: -442.714 where: short stacking energy: -171.300 Base-Backbone interact. energy: -0.001 local terms energy: -155.186789 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -597.691072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.691072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.992275 (E_RNA) where: Base-Base interactions energy: -442.861 where: short stacking energy: -176.309 Base-Backbone interact. energy: -0.002 local terms energy: -155.129544 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -585.468840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.468840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.586874 (E_RNA) where: Base-Base interactions energy: -434.323 where: short stacking energy: -169.564 Base-Backbone interact. energy: -0.000 local terms energy: -151.263781 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.858 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: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -578.498925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.498925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.904483 (E_RNA) where: Base-Base interactions energy: -429.128 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.003 local terms energy: -149.773286 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -572.619521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.619521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.017605 (E_RNA) where: Base-Base interactions energy: -423.019 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.023 local terms energy: -149.976139 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -48.717 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: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -565.553690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.553690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.039607 (E_RNA) where: Base-Base interactions energy: -411.770 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.001 local terms energy: -154.268474 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -557.045396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.045396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.192305 (E_RNA) where: Base-Base interactions energy: -413.678 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.001 local terms energy: -143.513714 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -45.916 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: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -503.088005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.088005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.985852 (E_RNA) where: Base-Base interactions energy: -374.167 where: short stacking energy: -140.378 Base-Backbone interact. energy: -0.284 local terms energy: -129.534801 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -613.840670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.840670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.965820 (E_RNA) where: Base-Base interactions energy: -443.670 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.009 local terms energy: -170.287015 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -51.975 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: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -599.200448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.200448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.315858 (E_RNA) where: Base-Base interactions energy: -436.295 where: short stacking energy: -168.847 Base-Backbone interact. energy: -0.003 local terms energy: -163.017903 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -51.172 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: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -596.505195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.505195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.847396 (E_RNA) where: Base-Base interactions energy: -440.419 where: short stacking energy: -176.008 Base-Backbone interact. energy: -0.009 local terms energy: -156.500271 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -588.248242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.248242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.730111 (E_RNA) where: Base-Base interactions energy: -425.850 where: short stacking energy: -167.328 Base-Backbone interact. energy: -0.531 local terms energy: -162.349231 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -578.694606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.694606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.968341 (E_RNA) where: Base-Base interactions energy: -425.097 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.002 local terms energy: -153.868919 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -573.653910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.653910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.779085 (E_RNA) where: Base-Base interactions energy: -427.209 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.105 local terms energy: -148.185444 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -570.968675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.968675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.260025 (E_RNA) where: Base-Base interactions energy: -429.163 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.001 local terms energy: -142.095786 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -49.212 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: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -560.652179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.652179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.020204 (E_RNA) where: Base-Base interactions energy: -423.429 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.001 local terms energy: -137.589597 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -556.316155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.316155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.671617 (E_RNA) where: Base-Base interactions energy: -410.104 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.002 local terms energy: -146.565706 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -490.705148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.705148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.687144 (E_RNA) where: Base-Base interactions energy: -354.202 where: short stacking energy: -136.428 Base-Backbone interact. energy: 2.356 local terms energy: -139.840576 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -604.088610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.088610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.590084 (E_RNA) where: Base-Base interactions energy: -439.847 where: short stacking energy: -171.769 Base-Backbone interact. energy: -0.004 local terms energy: -166.001760 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -600.605837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.605837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.785309 (E_RNA) where: Base-Base interactions energy: -431.843 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.017 local terms energy: -168.925251 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -51.013 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -586.775005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.775005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.874327 (E_RNA) where: Base-Base interactions energy: -434.825 where: short stacking energy: -168.796 Base-Backbone interact. energy: -0.128 local terms energy: -151.921813 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -50.809 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: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -582.978177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.978177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.385095 (E_RNA) where: Base-Base interactions energy: -428.938 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.002 local terms energy: -154.572133 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -573.730684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.730684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.813660 (E_RNA) where: Base-Base interactions energy: -423.077 where: short stacking energy: -162.605 Base-Backbone interact. energy: 1.298 local terms energy: -154.372766 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.338 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -573.191740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.191740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.526907 (E_RNA) where: Base-Base interactions energy: -419.843 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.002 local terms energy: -153.682310 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -577.020120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.020120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.111180 (E_RNA) where: Base-Base interactions energy: -423.310 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.000 local terms energy: -153.800850 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -48.238 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: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -559.092388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.092388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.249019 (E_RNA) where: Base-Base interactions energy: -412.568 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.161 local terms energy: -146.520510 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -47.246 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: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -547.249842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.249842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.770778 (E_RNA) where: Base-Base interactions energy: -406.278 where: short stacking energy: -152.100 Base-Backbone interact. energy: -0.004 local terms energy: -141.488305 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -496.437806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.437806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.346371 (E_RNA) where: Base-Base interactions energy: -368.764 where: short stacking energy: -127.360 Base-Backbone interact. energy: 0.768 local terms energy: -129.350091 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 0.909 (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: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -606.848983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.848983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.031081 (E_RNA) where: Base-Base interactions energy: -442.237 where: short stacking energy: -172.051 Base-Backbone interact. energy: -0.001 local terms energy: -164.792598 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -48.595 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: 331 Temperature: 0.950000 Total energy: -595.330359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.330359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.623723 (E_RNA) where: Base-Base interactions energy: -436.815 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.001 local terms energy: -159.018306 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -603.810223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.810223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.418536 (E_RNA) where: Base-Base interactions energy: -439.171 where: short stacking energy: -178.179 Base-Backbone interact. energy: -0.001 local terms energy: -166.061538 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -598.355306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.355306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.562425 (E_RNA) where: Base-Base interactions energy: -438.200 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.004 local terms energy: -161.233725 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -575.356224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.356224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.701291 (E_RNA) where: Base-Base interactions energy: -426.360 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.008 local terms energy: -151.867447 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.535 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -584.160851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.160851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.723730 (E_RNA) where: Base-Base interactions energy: -425.051 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.000 local terms energy: -159.672001 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -51.440 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: 331 Temperature: 1.200000 Total energy: -566.989115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.989115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.485773 (E_RNA) where: Base-Base interactions energy: -418.176 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.004 local terms energy: -149.306225 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -47.037 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: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -544.371792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.371792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.793153 (E_RNA) where: Base-Base interactions energy: -409.329 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.604 local terms energy: -134.860629 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -555.965549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.965549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.222324 (E_RNA) where: Base-Base interactions energy: -420.877 where: short stacking energy: -163.403 Base-Backbone interact. energy: -0.002 local terms energy: -135.342925 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -498.863912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.863912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.835427 (E_RNA) where: Base-Base interactions energy: -379.066 where: short stacking energy: -139.764 Base-Backbone interact. energy: -0.614 local terms energy: -120.154930 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -39.357 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: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -604.767618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.767618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.174018 (E_RNA) where: Base-Base interactions energy: -449.300 where: short stacking energy: -175.379 Base-Backbone interact. energy: -0.003 local terms energy: -155.870614 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -50.079 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: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -603.954802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.954802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.266991 (E_RNA) where: Base-Base interactions energy: -444.101 where: short stacking energy: -172.588 Base-Backbone interact. energy: -0.001 local terms energy: -160.367905 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -599.556705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.556705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.786196 (E_RNA) where: Base-Base interactions energy: -438.632 where: short stacking energy: -171.856 Base-Backbone interact. energy: -0.002 local terms energy: -161.152674 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -595.107501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.107501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.180539 (E_RNA) where: Base-Base interactions energy: -445.255 where: short stacking energy: -174.294 Base-Backbone interact. energy: -0.006 local terms energy: -149.919493 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -574.928047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.928047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.387353 (E_RNA) where: Base-Base interactions energy: -433.413 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.013 local terms energy: -146.604942 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.644 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -579.712535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.712535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.101160 (E_RNA) where: Base-Base interactions energy: -424.342 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.051 local terms energy: -155.708561 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -570.545304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.545304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.819258 (E_RNA) where: Base-Base interactions energy: -417.046 where: short stacking energy: -160.165 Base-Backbone interact. energy: -0.001 local terms energy: -153.772438 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -47.144 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: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -554.296458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.296458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.936941 (E_RNA) where: Base-Base interactions energy: -423.490 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.560 local terms energy: -130.886854 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -556.392962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.392962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.021139 (E_RNA) where: Base-Base interactions energy: -421.346 where: short stacking energy: -160.327 Base-Backbone interact. energy: -0.002 local terms energy: -135.672668 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -506.887933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.887933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.974296 (E_RNA) where: Base-Base interactions energy: -369.860 where: short stacking energy: -142.378 Base-Backbone interact. energy: -0.198 local terms energy: -138.916750 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -608.892884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.892884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.919160 (E_RNA) where: Base-Base interactions energy: -445.006 where: short stacking energy: -171.360 Base-Backbone interact. energy: -0.042 local terms energy: -163.871045 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -49.018 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: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -604.976362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.976362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.041401 (E_RNA) where: Base-Base interactions energy: -443.815 where: short stacking energy: -175.239 Base-Backbone interact. energy: -0.296 local terms energy: -160.930302 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -52.728 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -607.561510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.561510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.988644 (E_RNA) where: Base-Base interactions energy: -445.378 where: short stacking energy: -177.016 Base-Backbone interact. energy: -0.001 local terms energy: -162.610010 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -49.750 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: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -595.419560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.419560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.749203 (E_RNA) where: Base-Base interactions energy: -437.959 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.017 local terms energy: -160.401309 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.628 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -584.123881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.123881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.109755 (E_RNA) where: Base-Base interactions energy: -434.192 where: short stacking energy: -171.645 Base-Backbone interact. energy: -0.559 local terms energy: -152.582648 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.224 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -572.774574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.774574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.085046 (E_RNA) where: Base-Base interactions energy: -424.891 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.002 local terms energy: -148.191903 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -49.061 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: 333 Temperature: 1.200000 Total energy: -569.447082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.447082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.573432 (E_RNA) where: Base-Base interactions energy: -419.161 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.003 local terms energy: -150.408987 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -563.185153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.185153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.506854 (E_RNA) where: Base-Base interactions energy: -412.066 where: short stacking energy: -160.397 Base-Backbone interact. energy: -0.001 local terms energy: -151.439625 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -553.368351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.368351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.828185 (E_RNA) where: Base-Base interactions energy: -418.054 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.004 local terms energy: -135.770475 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -490.458854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.458854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.569883 (E_RNA) where: Base-Base interactions energy: -367.749 where: short stacking energy: -135.319 Base-Backbone interact. energy: 0.698 local terms energy: -124.518527 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -610.679202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.679202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.089859 (E_RNA) where: Base-Base interactions energy: -441.768 where: short stacking energy: -175.547 Base-Backbone interact. energy: -0.016 local terms energy: -171.324693 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -598.599148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.599148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.851536 (E_RNA) where: Base-Base interactions energy: -438.754 where: short stacking energy: -176.153 Base-Backbone interact. energy: -0.122 local terms energy: -159.975621 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -606.262363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.262363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.328442 (E_RNA) where: Base-Base interactions energy: -439.891 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.001 local terms energy: -166.436483 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -603.947531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.947531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.037958 (E_RNA) where: Base-Base interactions energy: -436.979 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.162 local terms energy: -166.896626 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -51.749 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: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -580.898959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.898959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.059684 (E_RNA) where: Base-Base interactions energy: -430.820 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.002 local terms energy: -150.238034 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -50.394 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: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -572.479128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.479128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.124926 (E_RNA) where: Base-Base interactions energy: -433.526 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.122 local terms energy: -139.476874 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -50.050 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: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -572.027762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.027762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.555410 (E_RNA) where: Base-Base interactions energy: -427.288 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.011 local terms energy: -145.256305 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -582.985490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.985490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.386023 (E_RNA) where: Base-Base interactions energy: -422.771 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.000 local terms energy: -160.614318 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -48.964 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: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -563.238776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.238776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.440581 (E_RNA) where: Base-Base interactions energy: -422.085 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.240 local terms energy: -141.115693 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -477.984282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.984282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.515117 (E_RNA) where: Base-Base interactions energy: -340.750 where: short stacking energy: -135.668 Base-Backbone interact. energy: 0.643 local terms energy: -141.407743 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 3.531 (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: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -607.337697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.337697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.586456 (E_RNA) where: Base-Base interactions energy: -443.397 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.575 local terms energy: -166.100764 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.486 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -596.783255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.783255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.891588 (E_RNA) where: Base-Base interactions energy: -430.187 where: short stacking energy: -169.418 Base-Backbone interact. energy: -0.002 local terms energy: -166.701846 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -48.658 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: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -600.466698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.466698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.723840 (E_RNA) where: Base-Base interactions energy: -440.102 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.001 local terms energy: -160.621504 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -583.063104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.063104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.333430 (E_RNA) where: Base-Base interactions energy: -426.647 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.003 local terms energy: -156.682873 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -585.905725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.905725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.073185 (E_RNA) where: Base-Base interactions energy: -432.220 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.122 local terms energy: -154.933097 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -585.024766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.024766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.422261 (E_RNA) where: Base-Base interactions energy: -414.017 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.001 local terms energy: -171.403702 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -573.962889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.962889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.356137 (E_RNA) where: Base-Base interactions energy: -433.808 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.009 local terms energy: -140.538825 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -48.115 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: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -557.151531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.151531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.484533 (E_RNA) where: Base-Base interactions energy: -421.407 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.002 local terms energy: -136.075665 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -47.483 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: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -552.923331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.923331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.046954 (E_RNA) where: Base-Base interactions energy: -417.732 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.591 local terms energy: -134.724489 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -516.099284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.099284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.039059 (E_RNA) where: Base-Base interactions energy: -387.368 where: short stacking energy: -150.612 Base-Backbone interact. energy: -1.207 local terms energy: -128.464420 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -602.936552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.936552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.303745 (E_RNA) where: Base-Base interactions energy: -441.741 where: short stacking energy: -176.727 Base-Backbone interact. energy: -0.002 local terms energy: -161.560531 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -607.330788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.330788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.471826 (E_RNA) where: Base-Base interactions energy: -439.199 where: short stacking energy: -168.798 Base-Backbone interact. energy: -0.129 local terms energy: -168.144242 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -52.868 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: 336 Temperature: 1.000000 Total energy: -604.686125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.686125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.876945 (E_RNA) where: Base-Base interactions energy: -448.096 where: short stacking energy: -173.675 Base-Backbone interact. energy: -0.000 local terms energy: -156.780474 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -53.588 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -580.276981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.276981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.753478 (E_RNA) where: Base-Base interactions energy: -430.823 where: short stacking energy: -170.202 Base-Backbone interact. energy: -0.006 local terms energy: -149.924418 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -598.220520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.220520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.363595 (E_RNA) where: Base-Base interactions energy: -439.840 where: short stacking energy: -174.142 Base-Backbone interact. energy: -0.014 local terms energy: -158.509701 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -581.862095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.862095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.030480 (E_RNA) where: Base-Base interactions energy: -422.726 where: short stacking energy: -162.382 Base-Backbone interact. energy: -0.002 local terms energy: -159.302153 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -48.504 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: 336 Temperature: 1.200000 Total energy: -570.838313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.838313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.646270 (E_RNA) where: Base-Base interactions energy: -414.407 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.157 local terms energy: -157.202154 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.808 (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: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -554.354422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.354422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.885611 (E_RNA) where: Base-Base interactions energy: -416.465 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.002 local terms energy: -138.418666 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -46.337 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: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -555.434377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.434377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.728120 (E_RNA) where: Base-Base interactions energy: -411.621 where: short stacking energy: -157.176 Base-Backbone interact. energy: -0.001 local terms energy: -144.105776 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -507.379646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.379646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.936351 (E_RNA) where: Base-Base interactions energy: -380.558 where: short stacking energy: -136.851 Base-Backbone interact. energy: 0.505 local terms energy: -127.883588 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -608.314971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.314971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.557464 (E_RNA) where: Base-Base interactions energy: -442.720 where: short stacking energy: -174.765 Base-Backbone interact. energy: -0.001 local terms energy: -165.836607 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -52.279 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: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -597.805685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.805685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.864739 (E_RNA) where: Base-Base interactions energy: -438.532 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.001 local terms energy: -160.812749 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -598.467972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.467972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.903104 (E_RNA) where: Base-Base interactions energy: -439.551 where: short stacking energy: -167.375 Base-Backbone interact. energy: -0.000 local terms energy: -159.351571 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -589.789816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.789816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.038897 (E_RNA) where: Base-Base interactions energy: -432.614 where: short stacking energy: -165.265 Base-Backbone interact. energy: -0.165 local terms energy: -157.259620 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -566.987103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.987103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.523167 (E_RNA) where: Base-Base interactions energy: -421.467 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.002 local terms energy: -146.054324 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -576.065565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.065565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.402087 (E_RNA) where: Base-Base interactions energy: -423.198 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.001 local terms energy: -153.203746 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -566.357148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.357148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.397252 (E_RNA) where: Base-Base interactions energy: -421.083 where: short stacking energy: -157.171 Base-Backbone interact. energy: -0.001 local terms energy: -145.332709 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -556.625199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.625199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.080030 (E_RNA) where: Base-Base interactions energy: -414.735 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.240 local terms energy: -142.105194 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -48.177 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: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -551.827680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.827680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.489330 (E_RNA) where: Base-Base interactions energy: -423.814 where: short stacking energy: -169.706 Base-Backbone interact. energy: -0.292 local terms energy: -128.383057 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -48.529 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: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -511.719278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.719278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.555684 (E_RNA) where: Base-Base interactions energy: -377.142 where: short stacking energy: -146.895 Base-Backbone interact. energy: 1.367 local terms energy: -136.780601 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -608.000000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.000000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.261519 (E_RNA) where: Base-Base interactions energy: -442.122 where: short stacking energy: -174.101 Base-Backbone interact. energy: -0.002 local terms energy: -166.687653 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -609.899740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.899740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.179582 (E_RNA) where: Base-Base interactions energy: -444.090 where: short stacking energy: -174.466 Base-Backbone interact. energy: -0.001 local terms energy: -166.089425 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -52.507 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: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -602.158208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.158208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.240470 (E_RNA) where: Base-Base interactions energy: -436.524 where: short stacking energy: -172.867 Base-Backbone interact. energy: -0.001 local terms energy: -165.714880 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -50.544 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: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -585.989311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.989311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.329048 (E_RNA) where: Base-Base interactions energy: -435.145 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.002 local terms energy: -151.181386 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -48.717 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: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -585.018754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.018754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.314657 (E_RNA) where: Base-Base interactions energy: -427.454 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.280 local terms energy: -157.815239 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -569.469607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.469607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.624598 (E_RNA) where: Base-Base interactions energy: -431.428 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.028 local terms energy: -138.167928 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -570.024948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.024948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.553479 (E_RNA) where: Base-Base interactions energy: -424.669 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.002 local terms energy: -145.882843 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -552.850119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.850119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.997757 (E_RNA) where: Base-Base interactions energy: -425.422 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.001 local terms energy: -127.574771 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -486.310215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.310215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.229954 (E_RNA) where: Base-Base interactions energy: -368.564 where: short stacking energy: -132.646 Base-Backbone interact. energy: -0.076 local terms energy: -119.589710 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -534.962578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.962578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.360065 (E_RNA) where: Base-Base interactions energy: -406.354 where: short stacking energy: -157.309 Base-Backbone interact. energy: -0.176 local terms energy: -129.226959 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -11.697 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -607.080255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.080255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.197519 (E_RNA) where: Base-Base interactions energy: -442.717 where: short stacking energy: -173.701 Base-Backbone interact. energy: -0.000 local terms energy: -165.075014 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -612.919266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.919266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.018855 (E_RNA) where: Base-Base interactions energy: -447.077 where: short stacking energy: -174.375 Base-Backbone interact. energy: -0.004 local terms energy: -166.057082 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.100 (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: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -601.808444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.808444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.965516 (E_RNA) where: Base-Base interactions energy: -442.794 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.000 local terms energy: -159.170720 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -589.396693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.396693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.067229 (E_RNA) where: Base-Base interactions energy: -431.171 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.006 local terms energy: -158.889752 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -46.998 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: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -572.071777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.071777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.286830 (E_RNA) where: Base-Base interactions energy: -424.438 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.010 local terms energy: -147.838934 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -49.568 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: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -580.643077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.643077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.972243 (E_RNA) where: Base-Base interactions energy: -423.209 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.043 local terms energy: -157.719713 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -560.306193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.306193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.846769 (E_RNA) where: Base-Base interactions energy: -406.142 where: short stacking energy: -156.117 Base-Backbone interact. energy: -0.001 local terms energy: -154.703683 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -46.125 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: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -564.770388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.770388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.887445 (E_RNA) where: Base-Base interactions energy: -433.594 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.001 local terms energy: -131.292977 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -500.146506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.146506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.620505 (E_RNA) where: Base-Base interactions energy: -374.378 where: short stacking energy: -132.899 Base-Backbone interact. energy: 0.560 local terms energy: -126.803125 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -523.854490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.854490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.556961 (E_RNA) where: Base-Base interactions energy: -395.181 where: short stacking energy: -144.424 Base-Backbone interact. energy: -0.123 local terms energy: -130.488192 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -603.012685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.012685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.056809 (E_RNA) where: Base-Base interactions energy: -444.078 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.001 local terms energy: -159.561067 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -603.916671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.916671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.043311 (E_RNA) where: Base-Base interactions energy: -440.697 where: short stacking energy: -174.000 Base-Backbone interact. energy: -0.003 local terms energy: -163.343276 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -50.016 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: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -596.850398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.850398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.944571 (E_RNA) where: Base-Base interactions energy: -440.071 where: short stacking energy: -174.782 Base-Backbone interact. energy: -0.001 local terms energy: -157.331168 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.094 (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: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -576.239532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.239532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.382719 (E_RNA) where: Base-Base interactions energy: -429.356 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.030 local terms energy: -147.288498 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -569.185294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.185294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.723043 (E_RNA) where: Base-Base interactions energy: -417.350 where: short stacking energy: -152.791 Base-Backbone interact. energy: -0.157 local terms energy: -152.215988 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -48.710 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: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -574.114997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.114997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.265496 (E_RNA) where: Base-Base interactions energy: -418.586 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.108 local terms energy: -155.572199 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -572.272962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.272962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.494745 (E_RNA) where: Base-Base interactions energy: -422.781 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.006 local terms energy: -149.708265 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -50.413 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: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -559.843128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.843128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.286621 (E_RNA) where: Base-Base interactions energy: -422.797 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.004 local terms energy: -137.484913 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -48.877 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: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -540.263025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.263025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.571116 (E_RNA) where: Base-Base interactions energy: -407.704 where: short stacking energy: -155.299 Base-Backbone interact. energy: -0.160 local terms energy: -132.706242 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -47.438 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: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -501.630570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.630570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.542308 (E_RNA) where: Base-Base interactions energy: -377.705 where: short stacking energy: -136.265 Base-Backbone interact. energy: -0.284 local terms energy: -125.553410 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -600.941899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.941899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.207451 (E_RNA) where: Base-Base interactions energy: -449.384 where: short stacking energy: -177.957 Base-Backbone interact. energy: -0.001 local terms energy: -151.822936 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -601.667943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.667943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.896972 (E_RNA) where: Base-Base interactions energy: -440.267 where: short stacking energy: -170.333 Base-Backbone interact. energy: -0.001 local terms energy: -161.628931 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -602.369054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.369054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.406791 (E_RNA) where: Base-Base interactions energy: -444.451 where: short stacking energy: -172.917 Base-Backbone interact. energy: -0.019 local terms energy: -157.936927 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -586.247395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.247395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.306197 (E_RNA) where: Base-Base interactions energy: -440.655 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.332 local terms energy: -145.319458 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -48.541 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: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -581.749308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.749308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.102222 (E_RNA) where: Base-Base interactions energy: -431.032 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.124 local terms energy: -150.945689 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -587.357878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.357878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.536579 (E_RNA) where: Base-Base interactions energy: -425.759 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.000 local terms energy: -161.776976 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -563.638362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.638362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.175397 (E_RNA) where: Base-Base interactions energy: -420.648 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.001 local terms energy: -143.525473 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -48.392 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: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -561.468884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.468884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.797318 (E_RNA) where: Base-Base interactions energy: -419.964 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.009 local terms energy: -141.823973 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -47.608 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: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -548.220973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.220973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.443068 (E_RNA) where: Base-Base interactions energy: -410.171 where: short stacking energy: -156.393 Base-Backbone interact. energy: -0.071 local terms energy: -138.200609 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -502.118874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.118874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.785595 (E_RNA) where: Base-Base interactions energy: -374.366 where: short stacking energy: -136.955 Base-Backbone interact. energy: -0.641 local terms energy: -127.778824 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -610.561262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.561262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.783273 (E_RNA) where: Base-Base interactions energy: -442.781 where: short stacking energy: -167.519 Base-Backbone interact. energy: -0.001 local terms energy: -168.001248 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -51.418 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: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -603.979486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.979486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.067411 (E_RNA) where: Base-Base interactions energy: -449.454 where: short stacking energy: -172.895 Base-Backbone interact. energy: -0.239 local terms energy: -154.374139 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -49.788 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: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -599.304841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.304841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.579579 (E_RNA) where: Base-Base interactions energy: -434.461 where: short stacking energy: -169.165 Base-Backbone interact. energy: -0.001 local terms energy: -165.116757 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -596.026119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.026119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.095396 (E_RNA) where: Base-Base interactions energy: -440.277 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.001 local terms energy: -155.818280 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -50.553 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: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -581.489266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.489266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.886385 (E_RNA) where: Base-Base interactions energy: -427.232 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.041 local terms energy: -154.612898 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -48.066 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: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -576.118596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.118596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.917406 (E_RNA) where: Base-Base interactions energy: -422.478 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.005 local terms energy: -154.434020 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -555.916750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.916750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.133922 (E_RNA) where: Base-Base interactions energy: -406.820 where: short stacking energy: -154.722 Base-Backbone interact. energy: -0.004 local terms energy: -149.309863 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -560.546238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.546238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.797810 (E_RNA) where: Base-Base interactions energy: -403.825 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.001 local terms energy: -158.558874 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -504.850023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.850023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.067157 (E_RNA) where: Base-Base interactions energy: -375.352 where: short stacking energy: -144.848 Base-Backbone interact. energy: -1.122 local terms energy: -129.593172 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -548.954526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.954526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.181200 (E_RNA) where: Base-Base interactions energy: -414.708 where: short stacking energy: -157.953 Base-Backbone interact. energy: -0.020 local terms energy: -134.453917 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -612.163594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.163594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.349583 (E_RNA) where: Base-Base interactions energy: -446.080 where: short stacking energy: -177.860 Base-Backbone interact. energy: -0.000 local terms energy: -166.268873 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -52.741 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: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -600.249047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.249047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.458557 (E_RNA) where: Base-Base interactions energy: -434.712 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.003 local terms energy: -165.743542 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -51.033 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: 343 Temperature: 1.000000 Total energy: -592.320614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.320614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.648013 (E_RNA) where: Base-Base interactions energy: -430.685 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.044 local terms energy: -161.918998 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -599.244513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.244513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.596335 (E_RNA) where: Base-Base interactions energy: -435.587 where: short stacking energy: -172.794 Base-Backbone interact. energy: -0.000 local terms energy: -164.009306 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -582.642841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.642841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.921650 (E_RNA) where: Base-Base interactions energy: -434.410 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.042 local terms energy: -148.469949 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -49.467 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: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -569.781892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.781892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.861692 (E_RNA) where: Base-Base interactions energy: -427.878 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.042 local terms energy: -141.941549 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -48.296 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: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -573.996166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.996166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.636738 (E_RNA) where: Base-Base interactions energy: -425.583 where: short stacking energy: -167.142 Base-Backbone interact. energy: -0.126 local terms energy: -149.058928 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -569.868665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.868665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.288681 (E_RNA) where: Base-Base interactions energy: -425.946 where: short stacking energy: -168.430 Base-Backbone interact. energy: -0.003 local terms energy: -144.339111 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -505.127646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.127646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.166844 (E_RNA) where: Base-Base interactions energy: -371.715 where: short stacking energy: -137.239 Base-Backbone interact. energy: -0.500 local terms energy: -133.951465 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -37.524 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: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -546.201548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.201548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.962513 (E_RNA) where: Base-Base interactions energy: -409.105 where: short stacking energy: -159.632 Base-Backbone interact. energy: -0.333 local terms energy: -137.523989 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -612.014432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.014432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.098868 (E_RNA) where: Base-Base interactions energy: -444.052 where: short stacking energy: -176.061 Base-Backbone interact. energy: -0.002 local terms energy: -168.044833 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.162 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: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -606.945518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.945518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.308509 (E_RNA) where: Base-Base interactions energy: -441.738 where: short stacking energy: -171.955 Base-Backbone interact. energy: -0.003 local terms energy: -165.567157 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -594.367679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.367679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.646273 (E_RNA) where: Base-Base interactions energy: -440.333 where: short stacking energy: -170.018 Base-Backbone interact. energy: -0.001 local terms energy: -154.312145 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -52.010 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: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -585.961649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.961649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.348954 (E_RNA) where: Base-Base interactions energy: -431.147 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.001 local terms energy: -155.200789 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -583.219625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.219625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.402923 (E_RNA) where: Base-Base interactions energy: -425.790 where: short stacking energy: -166.034 Base-Backbone interact. energy: 0.146 local terms energy: -157.759042 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -575.381519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.381519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.537742 (E_RNA) where: Base-Base interactions energy: -422.138 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.001 local terms energy: -153.399208 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -567.195125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.195125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.743056 (E_RNA) where: Base-Base interactions energy: -412.536 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.017 local terms energy: -155.190340 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -51.630 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: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -565.966495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.966495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.412279 (E_RNA) where: Base-Base interactions energy: -413.936 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.025 local terms energy: -152.451489 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -546.403879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.403879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.619324 (E_RNA) where: Base-Base interactions energy: -415.414 where: short stacking energy: -156.834 Base-Backbone interact. energy: -0.043 local terms energy: -131.161973 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -511.127599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.127599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.898735 (E_RNA) where: Base-Base interactions energy: -392.146 where: short stacking energy: -140.738 Base-Backbone interact. energy: -0.733 local terms energy: -119.019276 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -614.393069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.393069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.490385 (E_RNA) where: Base-Base interactions energy: -449.387 where: short stacking energy: -176.736 Base-Backbone interact. energy: -0.001 local terms energy: -165.103135 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -51.704 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: 345 Temperature: 0.950000 Total energy: -606.010563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.010563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.091298 (E_RNA) where: Base-Base interactions energy: -444.629 where: short stacking energy: -175.120 Base-Backbone interact. energy: -0.001 local terms energy: -161.461017 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -51.428 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: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -599.750885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.750885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.820961 (E_RNA) where: Base-Base interactions energy: -436.293 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.001 local terms energy: -163.527465 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -49.965 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: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -588.750975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.750975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.841205 (E_RNA) where: Base-Base interactions energy: -436.963 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.001 local terms energy: -151.877894 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -49.564 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: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -569.222720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.222720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.321977 (E_RNA) where: Base-Base interactions energy: -419.904 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.000 local terms energy: -149.417087 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -564.678098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.678098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.075889 (E_RNA) where: Base-Base interactions energy: -423.035 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.159 local terms energy: -141.882516 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -562.138487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.138487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.565512 (E_RNA) where: Base-Base interactions energy: -420.982 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.002 local terms energy: -141.581961 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -549.021498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.021498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.261120 (E_RNA) where: Base-Base interactions energy: -408.085 where: short stacking energy: -152.277 Base-Backbone interact. energy: -0.001 local terms energy: -141.174872 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -553.481804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.481804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.845575 (E_RNA) where: Base-Base interactions energy: -404.061 where: short stacking energy: -155.662 Base-Backbone interact. energy: 0.281 local terms energy: -150.065507 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -506.745642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.745642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.699236 (E_RNA) where: Base-Base interactions energy: -377.156 where: short stacking energy: -143.171 Base-Backbone interact. energy: -0.052 local terms energy: -130.490735 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -40.655 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: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -614.878437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.878437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.104598 (E_RNA) where: Base-Base interactions energy: -439.985 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.123 local terms energy: -174.995807 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -609.027138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.027138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.203887 (E_RNA) where: Base-Base interactions energy: -446.123 where: short stacking energy: -171.399 Base-Backbone interact. energy: -0.008 local terms energy: -163.073381 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -48.613 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: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -596.315963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.315963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.486625 (E_RNA) where: Base-Base interactions energy: -435.684 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.001 local terms energy: -160.802059 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -52.248 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: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -584.022701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.022701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.460557 (E_RNA) where: Base-Base interactions energy: -426.587 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.003 local terms energy: -157.870642 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -579.170383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.170383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.512968 (E_RNA) where: Base-Base interactions energy: -429.863 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.321 local terms energy: -149.328110 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -48.950 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: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -583.198656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.198656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.341684 (E_RNA) where: Base-Base interactions energy: -435.121 where: short stacking energy: -170.969 Base-Backbone interact. energy: -0.214 local terms energy: -148.007615 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -564.678986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.678986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.960878 (E_RNA) where: Base-Base interactions energy: -428.931 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.240 local terms energy: -136.138290 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -551.696808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.696808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.069951 (E_RNA) where: Base-Base interactions energy: -406.947 where: short stacking energy: -152.636 Base-Backbone interact. energy: -0.246 local terms energy: -145.537213 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -550.370589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.370589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.172516 (E_RNA) where: Base-Base interactions energy: -402.135 where: short stacking energy: -152.890 Base-Backbone interact. energy: -0.010 local terms energy: -149.027873 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -46.299 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: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -475.602777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.602777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.445895 (E_RNA) where: Base-Base interactions energy: -364.917 where: short stacking energy: -134.417 Base-Backbone interact. energy: 4.093 local terms energy: -115.621421 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -36.693 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: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -613.683981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.683981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.782072 (E_RNA) where: Base-Base interactions energy: -449.765 where: short stacking energy: -172.284 Base-Backbone interact. energy: -0.001 local terms energy: -164.016456 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -602.220671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.220671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.386679 (E_RNA) where: Base-Base interactions energy: -442.693 where: short stacking energy: -170.878 Base-Backbone interact. energy: -0.156 local terms energy: -159.536983 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -598.359632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.359632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.596520 (E_RNA) where: Base-Base interactions energy: -432.156 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.052 local terms energy: -166.388562 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -47.950 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: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -575.479472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.479472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.969291 (E_RNA) where: Base-Base interactions energy: -424.269 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.001 local terms energy: -152.058685 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -581.625450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.625450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.044155 (E_RNA) where: Base-Base interactions energy: -431.478 where: short stacking energy: -161.290 Base-Backbone interact. energy: -1.010 local terms energy: -149.555814 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -49.474 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: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -574.391608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.391608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.619165 (E_RNA) where: Base-Base interactions energy: -428.558 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.000 local terms energy: -146.942896 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -561.970352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.970352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.233053 (E_RNA) where: Base-Base interactions energy: -426.730 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.004 local terms energy: -135.498067 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -574.849319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.849319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.547125 (E_RNA) where: Base-Base interactions energy: -424.847 where: short stacking energy: -163.719 Base-Backbone interact. energy: 0.520 local terms energy: -151.219852 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -540.385633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.385633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.663928 (E_RNA) where: Base-Base interactions energy: -404.130 where: short stacking energy: -150.359 Base-Backbone interact. energy: -0.626 local terms energy: -136.032024 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -491.954253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.954253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.112604 (E_RNA) where: Base-Base interactions energy: -356.929 where: short stacking energy: -138.425 Base-Backbone interact. energy: 2.932 local terms energy: -139.115891 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -618.916959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.916959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.333479 (E_RNA) where: Base-Base interactions energy: -447.896 where: short stacking energy: -176.057 Base-Backbone interact. energy: -0.003 local terms energy: -171.434420 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -53.051 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -594.205083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.205083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.556436 (E_RNA) where: Base-Base interactions energy: -438.338 where: short stacking energy: -172.192 Base-Backbone interact. energy: -0.004 local terms energy: -156.214508 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -49.715 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: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -607.472714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.472714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.694302 (E_RNA) where: Base-Base interactions energy: -435.133 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.000 local terms energy: -172.636039 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -572.710075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.710075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.226419 (E_RNA) where: Base-Base interactions energy: -422.492 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.057 local terms energy: -152.258492 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -576.579888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.579888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.116719 (E_RNA) where: Base-Base interactions energy: -426.887 where: short stacking energy: -166.140 Base-Backbone interact. energy: -0.217 local terms energy: -150.012771 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -585.709031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.709031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.866070 (E_RNA) where: Base-Base interactions energy: -426.730 where: short stacking energy: -170.210 Base-Backbone interact. energy: -0.000 local terms energy: -160.022414 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -569.482360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.482360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.734050 (E_RNA) where: Base-Base interactions energy: -430.233 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.240 local terms energy: -139.260615 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -50.039 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: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -554.722597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.722597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.238441 (E_RNA) where: Base-Base interactions energy: -417.279 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.024 local terms energy: -137.935997 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -12.236 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -533.018976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.018976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.097733 (E_RNA) where: Base-Base interactions energy: -412.661 where: short stacking energy: -153.907 Base-Backbone interact. energy: -0.295 local terms energy: -120.142269 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -45.103 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: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -496.518783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.518783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.959403 (E_RNA) where: Base-Base interactions energy: -364.494 where: short stacking energy: -133.635 Base-Backbone interact. energy: 0.560 local terms energy: -134.025260 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -611.489052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.489052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.630354 (E_RNA) where: Base-Base interactions energy: -444.781 where: short stacking energy: -172.338 Base-Backbone interact. energy: -0.000 local terms energy: -166.848926 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -49.507 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: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -604.308959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.308959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.763560 (E_RNA) where: Base-Base interactions energy: -440.838 where: short stacking energy: -175.129 Base-Backbone interact. energy: -0.628 local terms energy: -163.317096 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -598.609660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.609660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.848469 (E_RNA) where: Base-Base interactions energy: -440.389 where: short stacking energy: -173.833 Base-Backbone interact. energy: -0.002 local terms energy: -158.457670 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -50.906 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: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -588.124910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.124910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.258268 (E_RNA) where: Base-Base interactions energy: -436.023 where: short stacking energy: -171.475 Base-Backbone interact. energy: -0.001 local terms energy: -152.233852 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -567.682175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.682175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.886747 (E_RNA) where: Base-Base interactions energy: -416.331 where: short stacking energy: -158.702 Base-Backbone interact. energy: -0.042 local terms energy: -152.726570 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -587.336817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.336817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.845250 (E_RNA) where: Base-Base interactions energy: -430.275 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.000 local terms energy: -157.931692 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -572.108041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.108041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.493312 (E_RNA) where: Base-Base interactions energy: -426.711 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.575 local terms energy: -145.428892 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -558.365594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.365594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.723943 (E_RNA) where: Base-Base interactions energy: -420.291 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.026 local terms energy: -138.407059 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -531.692066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.692066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.249082 (E_RNA) where: Base-Base interactions energy: -402.548 where: short stacking energy: -152.725 Base-Backbone interact. energy: -0.017 local terms energy: -129.684333 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -492.603635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.603635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.313429 (E_RNA) where: Base-Base interactions energy: -379.764 where: short stacking energy: -132.004 Base-Backbone interact. energy: 2.517 local terms energy: -116.066352 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -36.549 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: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -611.711627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.711627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.866047 (E_RNA) where: Base-Base interactions energy: -445.020 where: short stacking energy: -170.330 Base-Backbone interact. energy: -0.001 local terms energy: -166.845073 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -25.885 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: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -604.647388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.647388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.753988 (E_RNA) where: Base-Base interactions energy: -447.630 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.000 local terms energy: -157.123680 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -47.960 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: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -597.911057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.911057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.159648 (E_RNA) where: Base-Base interactions energy: -442.865 where: short stacking energy: -170.665 Base-Backbone interact. energy: -0.006 local terms energy: -155.288150 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -593.729739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.729739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.118161 (E_RNA) where: Base-Base interactions energy: -434.243 where: short stacking energy: -172.342 Base-Backbone interact. energy: -0.004 local terms energy: -159.871583 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -588.495246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.495246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.909016 (E_RNA) where: Base-Base interactions energy: -435.235 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.001 local terms energy: -153.672682 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -51.269 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: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -568.545323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.545323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.726075 (E_RNA) where: Base-Base interactions energy: -425.998 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.046 local terms energy: -142.682562 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -571.732296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.732296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.929945 (E_RNA) where: Base-Base interactions energy: -421.914 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.007 local terms energy: -150.073193 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.198 (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: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -551.679365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.679365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.420106 (E_RNA) where: Base-Base interactions energy: -411.344 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.002 local terms energy: -141.073933 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -550.207160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.207160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.544985 (E_RNA) where: Base-Base interactions energy: -406.311 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.003 local terms energy: -144.231783 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -481.849630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.849630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.593633 (E_RNA) where: Base-Base interactions energy: -370.457 where: short stacking energy: -140.278 Base-Backbone interact. energy: 2.799 local terms energy: -116.935411 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -609.296526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.296526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.508922 (E_RNA) where: Base-Base interactions energy: -445.928 where: short stacking energy: -175.142 Base-Backbone interact. energy: -0.367 local terms energy: -163.213688 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -608.375894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.375894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.816366 (E_RNA) where: Base-Base interactions energy: -445.993 where: short stacking energy: -176.420 Base-Backbone interact. energy: -0.004 local terms energy: -162.818974 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -599.519676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.519676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.873053 (E_RNA) where: Base-Base interactions energy: -443.054 where: short stacking energy: -175.486 Base-Backbone interact. energy: -0.001 local terms energy: -156.818078 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -591.694709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.694709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.171196 (E_RNA) where: Base-Base interactions energy: -436.537 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.214 local terms energy: -155.420666 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -584.578216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.578216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.769033 (E_RNA) where: Base-Base interactions energy: -425.204 where: short stacking energy: -162.583 Base-Backbone interact. energy: -0.000 local terms energy: -159.565265 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -583.005836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.005836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.340105 (E_RNA) where: Base-Base interactions energy: -425.807 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.006 local terms energy: -157.527955 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -48.959 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: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -553.423587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.423587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.887796 (E_RNA) where: Base-Base interactions energy: -422.647 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.005 local terms energy: -132.932827 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -534.957474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.957474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.051741 (E_RNA) where: Base-Base interactions energy: -400.907 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.001 local terms energy: -134.144029 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -550.050023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.050023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.385329 (E_RNA) where: Base-Base interactions energy: -413.026 where: short stacking energy: -160.300 Base-Backbone interact. energy: -0.291 local terms energy: -137.069208 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -501.935075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.935075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.767884 (E_RNA) where: Base-Base interactions energy: -369.296 where: short stacking energy: -135.149 Base-Backbone interact. energy: 0.241 local terms energy: -134.712006 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -600.955457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.955457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.246411 (E_RNA) where: Base-Base interactions energy: -443.894 where: short stacking energy: -169.174 Base-Backbone interact. energy: -0.001 local terms energy: -157.351925 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -606.128097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.128097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.499088 (E_RNA) where: Base-Base interactions energy: -438.272 where: short stacking energy: -172.059 Base-Backbone interact. energy: -0.001 local terms energy: -168.226795 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -49.077 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: 352 Temperature: 1.000000 Total energy: -600.407421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.407421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.719978 (E_RNA) where: Base-Base interactions energy: -437.100 where: short stacking energy: -171.759 Base-Backbone interact. energy: -0.006 local terms energy: -163.800010 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -580.832171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.832171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.349484 (E_RNA) where: Base-Base interactions energy: -429.472 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.001 local terms energy: -151.877117 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -583.526818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.526818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.880967 (E_RNA) where: Base-Base interactions energy: -430.819 where: short stacking energy: -170.351 Base-Backbone interact. energy: -0.000 local terms energy: -154.191786 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -581.790280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.790280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.263771 (E_RNA) where: Base-Base interactions energy: -429.523 where: short stacking energy: -162.253 Base-Backbone interact. energy: -0.011 local terms energy: -152.729543 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -547.522736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.522736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.663325 (E_RNA) where: Base-Base interactions energy: -418.233 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.001 local terms energy: -129.429290 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -45.689 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: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -551.936384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.936384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.158765 (E_RNA) where: Base-Base interactions energy: -410.308 where: short stacking energy: -160.417 Base-Backbone interact. energy: -0.001 local terms energy: -141.850365 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -558.681204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.681204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.775330 (E_RNA) where: Base-Base interactions energy: -415.154 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.008 local terms energy: -143.612649 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -47.124 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: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -490.438244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.438244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.208947 (E_RNA) where: Base-Base interactions energy: -366.147 where: short stacking energy: -132.371 Base-Backbone interact. energy: 0.586 local terms energy: -126.647140 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -602.601083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.601083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.769060 (E_RNA) where: Base-Base interactions energy: -442.639 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.042 local terms energy: -160.088365 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -602.477547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.477547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.575453 (E_RNA) where: Base-Base interactions energy: -437.728 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.042 local terms energy: -164.846672 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.098 (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: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -599.096667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.096667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.283974 (E_RNA) where: Base-Base interactions energy: -433.061 where: short stacking energy: -169.897 Base-Backbone interact. energy: -0.001 local terms energy: -166.859066 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -585.950587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.950587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.107281 (E_RNA) where: Base-Base interactions energy: -435.421 where: short stacking energy: -171.231 Base-Backbone interact. energy: -0.003 local terms energy: -150.683319 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -576.420243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.420243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.612328 (E_RNA) where: Base-Base interactions energy: -419.904 where: short stacking energy: -155.974 Base-Backbone interact. energy: -0.001 local terms energy: -156.706841 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -592.301494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.301494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.560723 (E_RNA) where: Base-Base interactions energy: -431.337 where: short stacking energy: -172.733 Base-Backbone interact. energy: -0.003 local terms energy: -161.220709 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -51.028 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: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -574.803693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.803693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.017089 (E_RNA) where: Base-Base interactions energy: -426.545 where: short stacking energy: -164.733 Base-Backbone interact. energy: -0.436 local terms energy: -148.035767 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -47.867 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: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -549.051743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.051743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.446158 (E_RNA) where: Base-Base interactions energy: -410.479 where: short stacking energy: -153.501 Base-Backbone interact. energy: -0.023 local terms energy: -138.944289 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -546.048110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.048110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.255931 (E_RNA) where: Base-Base interactions energy: -409.688 where: short stacking energy: -153.218 Base-Backbone interact. energy: -0.587 local terms energy: -135.980432 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -46.773 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: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -498.814744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.814744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.128538 (E_RNA) where: Base-Base interactions energy: -377.695 where: short stacking energy: -143.316 Base-Backbone interact. energy: 5.485 local terms energy: -129.918532 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 3.314 (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: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -608.238139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.238139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.371375 (E_RNA) where: Base-Base interactions energy: -441.407 where: short stacking energy: -173.412 Base-Backbone interact. energy: -0.487 local terms energy: -166.477868 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -50.684 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: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -594.237990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.237990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.759718 (E_RNA) where: Base-Base interactions energy: -433.332 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.332 local terms energy: -161.894242 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -585.018139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.018139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.406346 (E_RNA) where: Base-Base interactions energy: -437.391 where: short stacking energy: -174.687 Base-Backbone interact. energy: -0.002 local terms energy: -150.819007 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.805 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -595.237117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.237117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.637619 (E_RNA) where: Base-Base interactions energy: -435.776 where: short stacking energy: -171.889 Base-Backbone interact. energy: -0.005 local terms energy: -160.808466 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -590.887819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.887819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.143650 (E_RNA) where: Base-Base interactions energy: -436.506 where: short stacking energy: -169.834 Base-Backbone interact. energy: -0.007 local terms energy: -154.688132 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -577.003095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.003095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.508022 (E_RNA) where: Base-Base interactions energy: -421.368 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.029 local terms energy: -156.111386 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -560.702572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.702572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.405512 (E_RNA) where: Base-Base interactions energy: -410.151 where: short stacking energy: -159.080 Base-Backbone interact. energy: -0.003 local terms energy: -151.251070 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -49.796 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: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -553.979724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.979724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.299876 (E_RNA) where: Base-Base interactions energy: -414.442 where: short stacking energy: -159.719 Base-Backbone interact. energy: -0.366 local terms energy: -139.492119 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -47.772 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: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -504.238406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.238406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.923974 (E_RNA) where: Base-Base interactions energy: -376.382 where: short stacking energy: -138.319 Base-Backbone interact. energy: -0.140 local terms energy: -128.401898 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -38.401 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: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -542.431664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.431664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.940151 (E_RNA) where: Base-Base interactions energy: -406.622 where: short stacking energy: -157.329 Base-Backbone interact. energy: -0.019 local terms energy: -136.299167 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -610.416444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.416444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.651669 (E_RNA) where: Base-Base interactions energy: -446.110 where: short stacking energy: -172.941 Base-Backbone interact. energy: -0.002 local terms energy: -164.540361 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -50.212 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: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -599.616379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.616379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.699051 (E_RNA) where: Base-Base interactions energy: -444.790 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.239 local terms energy: -154.670627 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -583.097958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.097958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.477188 (E_RNA) where: Base-Base interactions energy: -430.125 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.647 local terms energy: -155.765894 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -594.514261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.514261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.765761 (E_RNA) where: Base-Base interactions energy: -431.630 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.001 local terms energy: -163.579444 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -593.976183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.976183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.159188 (E_RNA) where: Base-Base interactions energy: -429.736 where: short stacking energy: -173.662 Base-Backbone interact. energy: -0.002 local terms energy: -164.420947 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -575.993650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.993650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.056900 (E_RNA) where: Base-Base interactions energy: -430.254 where: short stacking energy: -163.215 Base-Backbone interact. energy: -0.002 local terms energy: -145.800770 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -49.745 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: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -574.096395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.096395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.465192 (E_RNA) where: Base-Base interactions energy: -422.060 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.000 local terms energy: -152.405182 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -519.374911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.374911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.488736 (E_RNA) where: Base-Base interactions energy: -389.731 where: short stacking energy: -147.375 Base-Backbone interact. energy: 4.055 local terms energy: -133.813043 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -555.814807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.814807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.279565 (E_RNA) where: Base-Base interactions energy: -422.548 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.009 local terms energy: -133.722961 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -540.635995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.635995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.244602 (E_RNA) where: Base-Base interactions energy: -404.773 where: short stacking energy: -152.014 Base-Backbone interact. energy: -0.007 local terms energy: -136.464311 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -606.472709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.472709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.589047 (E_RNA) where: Base-Base interactions energy: -443.138 where: short stacking energy: -171.802 Base-Backbone interact. energy: -0.226 local terms energy: -163.225403 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -49.590 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: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -598.178296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.178296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.236738 (E_RNA) where: Base-Base interactions energy: -436.978 where: short stacking energy: -171.568 Base-Backbone interact. energy: -0.003 local terms energy: -161.256200 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -48.001 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: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -596.879134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.879134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.159445 (E_RNA) where: Base-Base interactions energy: -436.339 where: short stacking energy: -171.435 Base-Backbone interact. energy: -0.009 local terms energy: -160.810998 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -48.807 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: 356 Temperature: 1.050000 Total energy: -583.846751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.846751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.105659 (E_RNA) where: Base-Base interactions energy: -422.587 where: short stacking energy: -165.451 Base-Backbone interact. energy: 0.480 local terms energy: -162.364322 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.259 (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: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -592.660317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.660317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.877099 (E_RNA) where: Base-Base interactions energy: -440.179 where: short stacking energy: -170.923 Base-Backbone interact. energy: -0.292 local terms energy: -152.405856 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -50.605 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: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -578.102829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.102829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.200620 (E_RNA) where: Base-Base interactions energy: -435.969 where: short stacking energy: -171.265 Base-Backbone interact. energy: -0.217 local terms energy: -142.014803 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -49.473 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: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -572.825780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.825780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.164785 (E_RNA) where: Base-Base interactions energy: -426.889 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.027 local terms energy: -146.249253 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -49.048 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: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -506.646948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.646948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.022559 (E_RNA) where: Base-Base interactions energy: -372.885 where: short stacking energy: -139.587 Base-Backbone interact. energy: -1.203 local terms energy: -134.934526 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -559.032633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.032633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.259641 (E_RNA) where: Base-Base interactions energy: -413.803 where: short stacking energy: -156.421 Base-Backbone interact. energy: -0.003 local terms energy: -145.453916 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -545.277802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.277802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.579295 (E_RNA) where: Base-Base interactions energy: -404.374 where: short stacking energy: -158.129 Base-Backbone interact. energy: 0.539 local terms energy: -141.744434 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -606.046960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.046960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.284381 (E_RNA) where: Base-Base interactions energy: -445.032 where: short stacking energy: -175.246 Base-Backbone interact. energy: -0.001 local terms energy: -161.251076 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -606.692966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.692966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.301619 (E_RNA) where: Base-Base interactions energy: -439.596 where: short stacking energy: -170.730 Base-Backbone interact. energy: -0.042 local terms energy: -167.664202 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -51.910 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: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -593.097082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.097082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.510894 (E_RNA) where: Base-Base interactions energy: -433.873 where: short stacking energy: -170.250 Base-Backbone interact. energy: -0.123 local terms energy: -159.514414 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -50.658 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: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -593.654070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.654070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.975926 (E_RNA) where: Base-Base interactions energy: -443.058 where: short stacking energy: -172.912 Base-Backbone interact. energy: -0.042 local terms energy: -151.212868 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -569.285106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.285106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.659583 (E_RNA) where: Base-Base interactions energy: -422.188 where: short stacking energy: -164.944 Base-Backbone interact. energy: 0.372 local terms energy: -149.796901 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -580.618427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.618427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.916150 (E_RNA) where: Base-Base interactions energy: -428.306 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.008 local terms energy: -152.630943 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -571.374335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.374335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.720216 (E_RNA) where: Base-Base interactions energy: -429.733 where: short stacking energy: -167.735 Base-Backbone interact. energy: -0.216 local terms energy: -141.770455 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -555.810858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.810858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.291971 (E_RNA) where: Base-Base interactions energy: -409.914 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.007 local terms energy: -146.371549 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -48.632 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: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -506.731777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.731777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.070838 (E_RNA) where: Base-Base interactions energy: -381.505 where: short stacking energy: -149.397 Base-Backbone interact. energy: -0.639 local terms energy: -124.926829 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -38.063 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: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -556.585929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.585929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.002325 (E_RNA) where: Base-Base interactions energy: -419.422 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.000 local terms energy: -137.579547 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -617.022904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.022904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.201849 (E_RNA) where: Base-Base interactions energy: -449.292 where: short stacking energy: -174.107 Base-Backbone interact. energy: -0.001 local terms energy: -167.909036 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -597.841435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.841435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.067358 (E_RNA) where: Base-Base interactions energy: -432.633 where: short stacking energy: -168.790 Base-Backbone interact. energy: -0.003 local terms energy: -165.431482 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -594.416776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.416776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.843126 (E_RNA) where: Base-Base interactions energy: -429.691 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.419 local terms energy: -165.378592 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -595.573811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.573811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.160268 (E_RNA) where: Base-Base interactions energy: -438.139 where: short stacking energy: -175.008 Base-Backbone interact. energy: -0.156 local terms energy: -157.864928 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -576.018431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.018431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.588462 (E_RNA) where: Base-Base interactions energy: -425.973 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.010 local terms energy: -150.896532 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -565.392503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.392503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.557923 (E_RNA) where: Base-Base interactions energy: -408.821 where: short stacking energy: -156.877 Base-Backbone interact. energy: -0.302 local terms energy: -156.929409 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -569.495605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.495605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.951871 (E_RNA) where: Base-Base interactions energy: -417.642 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.498 local terms energy: -151.812569 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -550.326805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.326805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.817895 (E_RNA) where: Base-Base interactions energy: -402.662 where: short stacking energy: -152.603 Base-Backbone interact. energy: -0.578 local terms energy: -147.577755 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -48.924 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: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -556.556011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.556011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.198544 (E_RNA) where: Base-Base interactions energy: -412.362 where: short stacking energy: -160.303 Base-Backbone interact. energy: -0.001 local terms energy: -144.835866 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -511.887071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.887071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.760524 (E_RNA) where: Base-Base interactions energy: -382.827 where: short stacking energy: -144.326 Base-Backbone interact. energy: -1.078 local terms energy: -128.855797 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -617.993518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.993518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.179419 (E_RNA) where: Base-Base interactions energy: -448.714 where: short stacking energy: -174.321 Base-Backbone interact. energy: -0.239 local terms energy: -169.226918 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -52.443 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: 359 Temperature: 0.950000 Total energy: -603.505929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.505929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.734257 (E_RNA) where: Base-Base interactions energy: -440.421 where: short stacking energy: -172.246 Base-Backbone interact. energy: -0.044 local terms energy: -163.597278 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -596.858072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.858072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.028107 (E_RNA) where: Base-Base interactions energy: -442.442 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.000 local terms energy: -154.585392 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -48.302 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: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -598.048833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.048833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.240250 (E_RNA) where: Base-Base interactions energy: -438.173 where: short stacking energy: -173.821 Base-Backbone interact. energy: -0.241 local terms energy: -159.826976 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -583.749529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.749529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.060970 (E_RNA) where: Base-Base interactions energy: -429.153 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.003 local terms energy: -156.522756 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -568.697297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.697297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.156706 (E_RNA) where: Base-Base interactions energy: -412.793 where: short stacking energy: -157.977 Base-Backbone interact. energy: -0.008 local terms energy: -157.196824 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -576.470290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.470290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.121913 (E_RNA) where: Base-Base interactions energy: -422.773 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.000 local terms energy: -154.348754 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -556.178168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.178168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.266516 (E_RNA) where: Base-Base interactions energy: -412.873 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.157 local terms energy: -143.236528 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -554.886306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.886306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.490959 (E_RNA) where: Base-Base interactions energy: -422.499 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.002 local terms energy: -132.989963 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -504.745485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.745485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.549311 (E_RNA) where: Base-Base interactions energy: -382.919 where: short stacking energy: -141.051 Base-Backbone interact. energy: 5.275 local terms energy: -129.905630 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -601.310926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.310926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.799031 (E_RNA) where: Base-Base interactions energy: -439.274 where: short stacking energy: -170.285 Base-Backbone interact. energy: -0.001 local terms energy: -163.148607 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -52.654 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -610.023614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.023614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.189364 (E_RNA) where: Base-Base interactions energy: -436.710 where: short stacking energy: -172.423 Base-Backbone interact. energy: -0.003 local terms energy: -173.960120 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -600.591805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.591805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.072810 (E_RNA) where: Base-Base interactions energy: -437.754 where: short stacking energy: -170.201 Base-Backbone interact. energy: -0.001 local terms energy: -163.318271 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -586.053685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.053685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.309274 (E_RNA) where: Base-Base interactions energy: -429.818 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.044 local terms energy: -156.447740 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -577.101005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.101005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.260912 (E_RNA) where: Base-Base interactions energy: -420.342 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.006 local terms energy: -158.642886 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -574.884055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.884055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.084740 (E_RNA) where: Base-Base interactions energy: -427.693 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.124 local terms energy: -147.268264 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -50.016 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: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -572.848543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.848543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.055974 (E_RNA) where: Base-Base interactions energy: -427.695 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.315 local terms energy: -145.045957 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -540.849363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.849363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.210667 (E_RNA) where: Base-Base interactions energy: -404.256 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.007 local terms energy: -136.947008 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -44.573 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -549.658096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.658096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.800909 (E_RNA) where: Base-Base interactions energy: -415.619 where: short stacking energy: -158.349 Base-Backbone interact. energy: -0.002 local terms energy: -134.179440 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -489.046450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.046450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.809968 (E_RNA) where: Base-Base interactions energy: -366.810 where: short stacking energy: -132.971 Base-Backbone interact. energy: -0.654 local terms energy: -122.345682 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -37.552 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: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -597.800428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.800428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.104532 (E_RNA) where: Base-Base interactions energy: -439.988 where: short stacking energy: -169.913 Base-Backbone interact. energy: -0.001 local terms energy: -159.539238 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -607.971825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.971825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.131905 (E_RNA) where: Base-Base interactions energy: -445.892 where: short stacking energy: -174.134 Base-Backbone interact. energy: -0.000 local terms energy: -163.568491 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -597.713296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.713296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.911371 (E_RNA) where: Base-Base interactions energy: -440.521 where: short stacking energy: -175.231 Base-Backbone interact. energy: -0.003 local terms energy: -157.387163 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -590.945927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.945927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.336630 (E_RNA) where: Base-Base interactions energy: -432.722 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.002 local terms energy: -158.612906 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -578.630356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.630356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.820249 (E_RNA) where: Base-Base interactions energy: -430.063 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.620 local terms energy: -148.136892 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -573.475240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.475240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.857913 (E_RNA) where: Base-Base interactions energy: -422.628 where: short stacking energy: -164.778 Base-Backbone interact. energy: -0.598 local terms energy: -150.632633 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -50.404 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: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -575.450185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.450185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.505181 (E_RNA) where: Base-Base interactions energy: -417.537 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.001 local terms energy: -157.968046 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -49.086 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: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -562.378307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.378307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.614706 (E_RNA) where: Base-Base interactions energy: -421.068 where: short stacking energy: -161.388 Base-Backbone interact. energy: -0.108 local terms energy: -141.438625 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -46.572 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: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -559.239223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.239223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.726015 (E_RNA) where: Base-Base interactions energy: -405.434 where: short stacking energy: -158.447 Base-Backbone interact. energy: -0.001 local terms energy: -154.290300 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -521.280214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.280214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.864537 (E_RNA) where: Base-Base interactions energy: -388.217 where: short stacking energy: -135.572 Base-Backbone interact. energy: 2.829 local terms energy: -136.476496 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -601.920412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.920412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.325444 (E_RNA) where: Base-Base interactions energy: -441.981 where: short stacking energy: -175.447 Base-Backbone interact. energy: -0.001 local terms energy: -160.343061 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -590.998806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.998806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.318345 (E_RNA) where: Base-Base interactions energy: -427.515 where: short stacking energy: -173.966 Base-Backbone interact. energy: -0.009 local terms energy: -163.794713 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -50.403 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: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -595.081796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.081796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.438281 (E_RNA) where: Base-Base interactions energy: -434.992 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.001 local terms energy: -160.555271 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -587.795098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.795098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.072446 (E_RNA) where: Base-Base interactions energy: -428.484 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.281 local terms energy: -159.307522 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -583.632904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.632904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.061915 (E_RNA) where: Base-Base interactions energy: -432.167 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.001 local terms energy: -151.894436 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -48.552 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: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -581.058833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.058833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.261107 (E_RNA) where: Base-Base interactions energy: -420.494 where: short stacking energy: -158.989 Base-Backbone interact. energy: -0.294 local terms energy: -160.843578 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -583.434020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.434020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.690115 (E_RNA) where: Base-Base interactions energy: -425.277 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.481 local terms energy: -157.932205 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -51.570 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: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -551.989758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.989758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.963681 (E_RNA) where: Base-Base interactions energy: -408.229 where: short stacking energy: -161.441 Base-Backbone interact. energy: -0.587 local terms energy: -144.148018 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -562.885723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.885723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.226627 (E_RNA) where: Base-Base interactions energy: -423.092 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.002 local terms energy: -140.132759 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -493.281441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.281441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.048580 (E_RNA) where: Base-Base interactions energy: -366.524 where: short stacking energy: -139.055 Base-Backbone interact. energy: -0.793 local terms energy: -128.730874 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 2.767 (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: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -613.039473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.039473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.229551 (E_RNA) where: Base-Base interactions energy: -450.986 where: short stacking energy: -175.131 Base-Backbone interact. energy: -0.002 local terms energy: -162.241529 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -51.341 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: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -605.429895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.429895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.653452 (E_RNA) where: Base-Base interactions energy: -435.096 where: short stacking energy: -168.371 Base-Backbone interact. energy: -0.041 local terms energy: -170.515655 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -598.797178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.797178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.143971 (E_RNA) where: Base-Base interactions energy: -437.753 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.002 local terms energy: -163.515158 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -587.600078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.600078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.742371 (E_RNA) where: Base-Base interactions energy: -438.741 where: short stacking energy: -172.206 Base-Backbone interact. energy: -0.006 local terms energy: -148.994778 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -580.180977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.180977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.716111 (E_RNA) where: Base-Base interactions energy: -432.802 where: short stacking energy: -165.858 Base-Backbone interact. energy: 1.185 local terms energy: -149.099065 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -583.398175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.398175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.931718 (E_RNA) where: Base-Base interactions energy: -431.620 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.004 local terms energy: -152.308058 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -573.903843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.903843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.473987 (E_RNA) where: Base-Base interactions energy: -423.948 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.003 local terms energy: -150.996498 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -576.419869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.419869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.966643 (E_RNA) where: Base-Base interactions energy: -417.433 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.154 local terms energy: -159.380085 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -555.085443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.085443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.390701 (E_RNA) where: Base-Base interactions energy: -413.307 where: short stacking energy: -151.450 Base-Backbone interact. energy: -0.003 local terms energy: -142.080615 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -45.038 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: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -492.194574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.194574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.131404 (E_RNA) where: Base-Base interactions energy: -369.159 where: short stacking energy: -145.995 Base-Backbone interact. energy: -0.106 local terms energy: -123.866336 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -611.557700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.557700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.046889 (E_RNA) where: Base-Base interactions energy: -447.478 where: short stacking energy: -177.083 Base-Backbone interact. energy: -0.002 local terms energy: -164.567420 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -601.925477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.925477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.240850 (E_RNA) where: Base-Base interactions energy: -446.482 where: short stacking energy: -175.342 Base-Backbone interact. energy: -0.158 local terms energy: -156.026357 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -584.821053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.821053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.146076 (E_RNA) where: Base-Base interactions energy: -433.921 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.002 local terms energy: -151.222860 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -595.952346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.952346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.139750 (E_RNA) where: Base-Base interactions energy: -432.595 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.006 local terms energy: -164.573750 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -584.971083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.971083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.140076 (E_RNA) where: Base-Base interactions energy: -439.914 where: short stacking energy: -169.182 Base-Backbone interact. energy: -0.006 local terms energy: -145.769534 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -576.452953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.452953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.743879 (E_RNA) where: Base-Base interactions energy: -426.174 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.006 local terms energy: -150.564297 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -49.259 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: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -570.018318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.018318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.610942 (E_RNA) where: Base-Base interactions energy: -420.243 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.043 local terms energy: -151.174270 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -560.163163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.163163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.776284 (E_RNA) where: Base-Base interactions energy: -418.321 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.022 local terms energy: -142.433720 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -542.937930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.937930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.364961 (E_RNA) where: Base-Base interactions energy: -407.229 where: short stacking energy: -155.068 Base-Backbone interact. energy: 0.043 local terms energy: -136.178184 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -492.312509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.312509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.060088 (E_RNA) where: Base-Base interactions energy: -372.810 where: short stacking energy: -139.402 Base-Backbone interact. energy: -0.117 local terms energy: -120.133204 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -605.924438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.924438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.052533 (E_RNA) where: Base-Base interactions energy: -443.418 where: short stacking energy: -172.995 Base-Backbone interact. energy: -0.403 local terms energy: -162.231882 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -50.749 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: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -592.159335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.159335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.305476 (E_RNA) where: Base-Base interactions energy: -439.596 where: short stacking energy: -174.255 Base-Backbone interact. energy: -0.003 local terms energy: -152.706896 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -48.932 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: 365 Temperature: 1.000000 Total energy: -602.712084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.712084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.896598 (E_RNA) where: Base-Base interactions energy: -447.882 where: short stacking energy: -173.656 Base-Backbone interact. energy: -0.239 local terms energy: -154.774867 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -592.835646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.835646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.287850 (E_RNA) where: Base-Base interactions energy: -429.211 where: short stacking energy: -170.807 Base-Backbone interact. energy: -0.002 local terms energy: -164.074992 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -582.934724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.934724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.299081 (E_RNA) where: Base-Base interactions energy: -424.378 where: short stacking energy: -166.330 Base-Backbone interact. energy: -0.000 local terms energy: -158.920620 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -580.933750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.933750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.447799 (E_RNA) where: Base-Base interactions energy: -424.679 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.041 local terms energy: -158.185050 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -578.194785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.194785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.423260 (E_RNA) where: Base-Base interactions energy: -429.242 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.002 local terms energy: -149.179409 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -48.023 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: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -575.296252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.296252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.488440 (E_RNA) where: Base-Base interactions energy: -428.732 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.000 local terms energy: -146.755789 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -555.224525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.224525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.306290 (E_RNA) where: Base-Base interactions energy: -409.758 where: short stacking energy: -153.507 Base-Backbone interact. energy: -0.001 local terms energy: -145.547367 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -487.651185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.651185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.593128 (E_RNA) where: Base-Base interactions energy: -370.997 where: short stacking energy: -143.105 Base-Backbone interact. energy: -0.770 local terms energy: -116.826258 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -36.714 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: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -607.235874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.235874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.332745 (E_RNA) where: Base-Base interactions energy: -445.092 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.002 local terms energy: -162.239148 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -597.868492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.868492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.171553 (E_RNA) where: Base-Base interactions energy: -447.585 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.002 local terms energy: -150.585007 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -588.301204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.301204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.503677 (E_RNA) where: Base-Base interactions energy: -420.585 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.002 local terms energy: -167.916884 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -600.260955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.260955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.494630 (E_RNA) where: Base-Base interactions energy: -437.898 where: short stacking energy: -169.221 Base-Backbone interact. energy: -0.008 local terms energy: -162.588887 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -49.111 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: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -582.272915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.272915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.526198 (E_RNA) where: Base-Base interactions energy: -429.745 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.041 local terms energy: -152.739437 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -569.021038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.021038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.285381 (E_RNA) where: Base-Base interactions energy: -428.368 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.007 local terms energy: -140.910106 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -569.554835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.554835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.925133 (E_RNA) where: Base-Base interactions energy: -421.925 where: short stacking energy: -162.704 Base-Backbone interact. energy: -0.003 local terms energy: -148.323346 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.370 (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: 366 Temperature: 1.250000 Total energy: -568.389605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.389605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.756135 (E_RNA) where: Base-Base interactions energy: -407.670 where: short stacking energy: -153.287 Base-Backbone interact. energy: -0.197 local terms energy: -160.889476 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -49.502 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: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -561.675512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.675512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.031657 (E_RNA) where: Base-Base interactions energy: -415.752 where: short stacking energy: -154.783 Base-Backbone interact. energy: -0.001 local terms energy: -146.278697 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -496.301985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.301985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.145147 (E_RNA) where: Base-Base interactions energy: -372.676 where: short stacking energy: -140.375 Base-Backbone interact. energy: 2.484 local terms energy: -127.953316 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -605.992133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.992133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.201310 (E_RNA) where: Base-Base interactions energy: -438.917 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.002 local terms energy: -167.282256 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -601.061707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.061707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.159689 (E_RNA) where: Base-Base interactions energy: -435.981 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.575 local terms energy: -165.066729 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -585.972117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.972117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.146826 (E_RNA) where: Base-Base interactions energy: -432.419 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.042 local terms energy: -153.686535 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -48.289 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: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -584.926019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.926019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.340530 (E_RNA) where: Base-Base interactions energy: -426.828 where: short stacking energy: -163.829 Base-Backbone interact. energy: 0.153 local terms energy: -158.665502 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -592.468078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.468078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.795259 (E_RNA) where: Base-Base interactions energy: -434.013 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.000 local terms energy: -160.329784 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -570.025467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.025467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.216573 (E_RNA) where: Base-Base interactions energy: -431.425 where: short stacking energy: -170.586 Base-Backbone interact. energy: -0.000 local terms energy: -140.745535 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -557.072040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.072040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.273053 (E_RNA) where: Base-Base interactions energy: -420.318 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.014 local terms energy: -136.940121 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -565.351230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.351230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.645685 (E_RNA) where: Base-Base interactions energy: -418.817 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.003 local terms energy: -146.937513 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -558.707641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.707641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.815266 (E_RNA) where: Base-Base interactions energy: -415.788 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.164 local terms energy: -142.862559 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -45.916 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: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -510.318365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.318365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.083791 (E_RNA) where: Base-Base interactions energy: -380.114 where: short stacking energy: -149.540 Base-Backbone interact. energy: 0.086 local terms energy: -131.055111 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -618.122322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.122322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.360688 (E_RNA) where: Base-Base interactions energy: -453.478 where: short stacking energy: -175.419 Base-Backbone interact. energy: -0.001 local terms energy: -164.881835 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -592.274543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.274543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.751971 (E_RNA) where: Base-Base interactions energy: -435.422 where: short stacking energy: -174.573 Base-Backbone interact. energy: 0.172 local terms energy: -157.501941 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -48.838 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: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -587.820786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.820786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.286156 (E_RNA) where: Base-Base interactions energy: -436.690 where: short stacking energy: -173.349 Base-Backbone interact. energy: -0.042 local terms energy: -151.554671 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -592.924148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.924148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.316390 (E_RNA) where: Base-Base interactions energy: -430.330 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.049 local terms energy: -163.510434 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -580.591540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.591540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.778434 (E_RNA) where: Base-Base interactions energy: -430.918 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.494 local terms energy: -149.366910 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -47.093 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: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -579.614411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.614411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.050690 (E_RNA) where: Base-Base interactions energy: -426.378 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.630 local terms energy: -153.164425 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -562.237809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.237809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.801538 (E_RNA) where: Base-Base interactions energy: -416.109 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.025 local terms energy: -146.667473 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -555.914859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.914859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.158023 (E_RNA) where: Base-Base interactions energy: -423.050 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.001 local terms energy: -133.106899 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -552.125244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.125244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.824458 (E_RNA) where: Base-Base interactions energy: -413.258 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.006 local terms energy: -139.560063 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -49.401 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: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -488.755764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.755764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.915808 (E_RNA) where: Base-Base interactions energy: -371.005 where: short stacking energy: -137.347 Base-Backbone interact. energy: -0.437 local terms energy: -119.473178 where: bonds (distance) C4'-P energy: -11.339 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -606.473062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.473062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.614422 (E_RNA) where: Base-Base interactions energy: -442.235 where: short stacking energy: -175.245 Base-Backbone interact. energy: -0.001 local terms energy: -164.378262 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -601.842970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.842970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.032990 (E_RNA) where: Base-Base interactions energy: -437.192 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.004 local terms energy: -165.191327 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -595.391299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.391299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.625758 (E_RNA) where: Base-Base interactions energy: -432.231 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.075 local terms energy: -163.319754 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -48.046 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: 369 Temperature: 1.050000 Total energy: -580.306761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.306761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.636784 (E_RNA) where: Base-Base interactions energy: -428.881 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.125 local terms energy: -151.724260 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -588.864058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.864058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.392128 (E_RNA) where: Base-Base interactions energy: -427.750 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.001 local terms energy: -161.641132 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -50.745 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: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -586.357022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.357022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.743059 (E_RNA) where: Base-Base interactions energy: -426.201 where: short stacking energy: -165.869 Base-Backbone interact. energy: -0.001 local terms energy: -160.541651 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -574.158137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.158137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.484395 (E_RNA) where: Base-Base interactions energy: -432.097 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.002 local terms energy: -142.775940 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -571.105636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.105636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.281307 (E_RNA) where: Base-Base interactions energy: -428.696 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.001 local terms energy: -142.584082 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -47.377 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: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -567.153345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.153345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.366197 (E_RNA) where: Base-Base interactions energy: -404.166 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.644 local terms energy: -162.556216 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -48.561 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: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -489.404771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.404771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.713624 (E_RNA) where: Base-Base interactions energy: -368.945 where: short stacking energy: -137.806 Base-Backbone interact. energy: 0.810 local terms energy: -123.578858 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -616.176741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.176741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.201445 (E_RNA) where: Base-Base interactions energy: -453.619 where: short stacking energy: -176.085 Base-Backbone interact. energy: -0.001 local terms energy: -163.088610 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -602.211101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.211101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.347425 (E_RNA) where: Base-Base interactions energy: -434.433 where: short stacking energy: -169.242 Base-Backbone interact. energy: -0.000 local terms energy: -167.913967 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -51.668 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: 370 Temperature: 1.000000 Total energy: -594.146904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.146904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.264719 (E_RNA) where: Base-Base interactions energy: -447.210 where: short stacking energy: -174.655 Base-Backbone interact. energy: -0.122 local terms energy: -147.587761 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -575.267416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.267416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.361392 (E_RNA) where: Base-Base interactions energy: -418.735 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.242 local terms energy: -156.384134 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -587.930240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.930240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.121386 (E_RNA) where: Base-Base interactions energy: -433.046 where: short stacking energy: -168.615 Base-Backbone interact. energy: -0.156 local terms energy: -154.919544 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -49.593 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: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -582.171539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.171539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.591722 (E_RNA) where: Base-Base interactions energy: -432.025 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.026 local terms energy: -150.540654 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -567.491584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.491584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.139669 (E_RNA) where: Base-Base interactions energy: -433.289 where: short stacking energy: -172.257 Base-Backbone interact. energy: -0.001 local terms energy: -134.849827 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -49.797 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: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -585.546840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.546840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.624967 (E_RNA) where: Base-Base interactions energy: -433.389 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.000 local terms energy: -152.235151 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -500.351160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.351160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.830727 (E_RNA) where: Base-Base interactions energy: -373.206 where: short stacking energy: -136.142 Base-Backbone interact. energy: 0.997 local terms energy: -128.621004 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -554.832759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.832759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.465254 (E_RNA) where: Base-Base interactions energy: -416.938 where: short stacking energy: -162.724 Base-Backbone interact. energy: -0.163 local terms energy: -138.363447 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -49.199 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: 371 Temperature: 0.900000 Total energy: -602.649680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.649680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.863212 (E_RNA) where: Base-Base interactions energy: -447.895 where: short stacking energy: -171.627 Base-Backbone interact. energy: -0.001 local terms energy: -157.142524 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -607.195694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.195694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.293403 (E_RNA) where: Base-Base interactions energy: -447.035 where: short stacking energy: -178.302 Base-Backbone interact. energy: -0.123 local terms energy: -160.135629 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -593.722484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.722484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.785510 (E_RNA) where: Base-Base interactions energy: -437.933 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.001 local terms energy: -155.851419 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -586.938387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.938387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.189050 (E_RNA) where: Base-Base interactions energy: -437.394 where: short stacking energy: -168.415 Base-Backbone interact. energy: 0.607 local terms energy: -150.402602 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -587.229036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.229036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.662375 (E_RNA) where: Base-Base interactions energy: -429.868 where: short stacking energy: -174.054 Base-Backbone interact. energy: -0.102 local terms energy: -157.692526 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -572.038175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.038175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.284851 (E_RNA) where: Base-Base interactions energy: -429.560 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.003 local terms energy: -142.721609 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -47.216 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: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -577.671083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.671083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.969328 (E_RNA) where: Base-Base interactions energy: -432.572 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.000 local terms energy: -145.397264 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -48.602 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: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -491.373691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.373691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.246513 (E_RNA) where: Base-Base interactions energy: -366.912 where: short stacking energy: -139.154 Base-Backbone interact. energy: 1.883 local terms energy: -130.217276 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -564.986975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.986975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.624769 (E_RNA) where: Base-Base interactions energy: -414.812 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.062 local terms energy: -150.750954 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -47.890 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: 371 Temperature: 1.350000 Total energy: -551.886906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.886906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.263342 (E_RNA) where: Base-Base interactions energy: -408.891 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.002 local terms energy: -143.370410 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -46.549 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: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -603.872166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.872166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.954651 (E_RNA) where: Base-Base interactions energy: -439.877 where: short stacking energy: -168.997 Base-Backbone interact. energy: -0.002 local terms energy: -164.532943 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -609.406757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.406757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.581065 (E_RNA) where: Base-Base interactions energy: -443.121 where: short stacking energy: -169.333 Base-Backbone interact. energy: -0.001 local terms energy: -166.459468 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -596.973144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.973144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.501009 (E_RNA) where: Base-Base interactions energy: -439.846 where: short stacking energy: -170.957 Base-Backbone interact. energy: -0.608 local terms energy: -157.123242 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -572.499577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.499577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.762823 (E_RNA) where: Base-Base interactions energy: -422.822 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.632 local terms energy: -149.480962 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -581.229010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.229010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.509347 (E_RNA) where: Base-Base interactions energy: -426.653 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.002 local terms energy: -154.854100 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -571.592329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.592329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.686169 (E_RNA) where: Base-Base interactions energy: -424.409 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.173 local terms energy: -147.103560 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -573.106522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.106522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.318666 (E_RNA) where: Base-Base interactions energy: -420.807 where: short stacking energy: -158.161 Base-Backbone interact. energy: 0.998 local terms energy: -153.509872 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -485.844331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.844331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.033688 (E_RNA) where: Base-Base interactions energy: -363.637 where: short stacking energy: -140.924 Base-Backbone interact. energy: 0.058 local terms energy: -126.455027 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -34.811 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: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -568.646341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.646341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.269672 (E_RNA) where: Base-Base interactions energy: -426.727 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.004 local terms energy: -142.537954 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -558.385646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.385646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.572636 (E_RNA) where: Base-Base interactions energy: -410.176 where: short stacking energy: -157.886 Base-Backbone interact. energy: -0.001 local terms energy: -148.395584 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -49.305 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: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -603.085538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.085538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.487216 (E_RNA) where: Base-Base interactions energy: -445.260 where: short stacking energy: -176.380 Base-Backbone interact. energy: -0.001 local terms energy: -158.612375 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -614.318954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.318954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.424810 (E_RNA) where: Base-Base interactions energy: -443.910 where: short stacking energy: -172.665 Base-Backbone interact. energy: 0.090 local terms energy: -170.604313 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -593.615297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.615297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.688962 (E_RNA) where: Base-Base interactions energy: -443.445 where: short stacking energy: -173.231 Base-Backbone interact. energy: -0.002 local terms energy: -150.241471 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -51.089 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: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -601.591604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.591604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.757496 (E_RNA) where: Base-Base interactions energy: -445.475 where: short stacking energy: -176.093 Base-Backbone interact. energy: -0.001 local terms energy: -156.548518 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -591.664378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.664378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.052489 (E_RNA) where: Base-Base interactions energy: -436.421 where: short stacking energy: -167.860 Base-Backbone interact. energy: -0.042 local terms energy: -155.893518 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -581.199663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.199663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.671334 (E_RNA) where: Base-Base interactions energy: -429.417 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.041 local terms energy: -152.563943 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.472 (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: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -564.097400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.097400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.850906 (E_RNA) where: Base-Base interactions energy: -416.648 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.868 local terms energy: -147.334517 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -567.159896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.159896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.246331 (E_RNA) where: Base-Base interactions energy: -427.196 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.002 local terms energy: -140.048353 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -501.881422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.881422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.423389 (E_RNA) where: Base-Base interactions energy: -376.533 where: short stacking energy: -134.134 Base-Backbone interact. energy: -0.379 local terms energy: -125.511161 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -36.342 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: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -548.259770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.259770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.813099 (E_RNA) where: Base-Base interactions energy: -404.371 where: short stacking energy: -152.114 Base-Backbone interact. energy: -0.007 local terms energy: -144.435372 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -47.141 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: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -619.658251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.658251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.727769 (E_RNA) where: Base-Base interactions energy: -446.904 where: short stacking energy: -176.183 Base-Backbone interact. energy: -0.000 local terms energy: -172.823228 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -53.004 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -606.231874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.231874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.252187 (E_RNA) where: Base-Base interactions energy: -443.015 where: short stacking energy: -173.530 Base-Backbone interact. energy: -0.309 local terms energy: -162.927966 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -592.679199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.679199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.755124 (E_RNA) where: Base-Base interactions energy: -437.123 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.400 local terms energy: -155.232274 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -588.364565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.364565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.823119 (E_RNA) where: Base-Base interactions energy: -431.155 where: short stacking energy: -169.720 Base-Backbone interact. energy: -0.003 local terms energy: -158.175528 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -586.449203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.449203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.688065 (E_RNA) where: Base-Base interactions energy: -435.777 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.021 local terms energy: -150.974613 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -583.255119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.255119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.977243 (E_RNA) where: Base-Base interactions energy: -425.038 where: short stacking energy: -167.805 Base-Backbone interact. energy: -0.001 local terms energy: -158.938052 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -573.338802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.338802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.571969 (E_RNA) where: Base-Base interactions energy: -422.880 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.159 local terms energy: -150.533330 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -557.751753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.751753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.500287 (E_RNA) where: Base-Base interactions energy: -405.425 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.131 local terms energy: -152.944677 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -49.715 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: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -558.583794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.583794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.951192 (E_RNA) where: Base-Base interactions energy: -419.868 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.157 local terms energy: -138.926642 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -482.073374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.073374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.391376 (E_RNA) where: Base-Base interactions energy: -358.657 where: short stacking energy: -136.520 Base-Backbone interact. energy: -0.336 local terms energy: -127.398821 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -613.713542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.713542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.913758 (E_RNA) where: Base-Base interactions energy: -446.115 where: short stacking energy: -177.301 Base-Backbone interact. energy: -0.041 local terms energy: -167.890067 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -593.004650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.004650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.199419 (E_RNA) where: Base-Base interactions energy: -429.852 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.002 local terms energy: -163.345247 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.857 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: 375 Temperature: 1.000000 Total energy: -602.288674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.288674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.507669 (E_RNA) where: Base-Base interactions energy: -441.367 where: short stacking energy: -173.224 Base-Backbone interact. energy: -0.122 local terms energy: -161.018472 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -591.432686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.432686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.616644 (E_RNA) where: Base-Base interactions energy: -427.068 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.582 local terms energy: -164.665047 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -52.621 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -586.440330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.440330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.870192 (E_RNA) where: Base-Base interactions energy: -432.043 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.001 local terms energy: -155.082349 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -564.510634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.510634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.981789 (E_RNA) where: Base-Base interactions energy: -426.550 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.002 local terms energy: -138.430673 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -573.095576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.095576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.288298 (E_RNA) where: Base-Base interactions energy: -428.548 where: short stacking energy: -167.164 Base-Backbone interact. energy: -0.047 local terms energy: -144.692908 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -563.370334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.370334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.524984 (E_RNA) where: Base-Base interactions energy: -411.660 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.002 local terms energy: -151.863542 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -50.156 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: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -549.489186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.489186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.794896 (E_RNA) where: Base-Base interactions energy: -410.128 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.005 local terms energy: -139.662357 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -458.121701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.121701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.587684 (E_RNA) where: Base-Base interactions energy: -332.487 where: short stacking energy: -127.472 Base-Backbone interact. energy: -0.402 local terms energy: -126.698876 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -606.654732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.654732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.056095 (E_RNA) where: Base-Base interactions energy: -439.405 where: short stacking energy: -171.364 Base-Backbone interact. energy: -0.002 local terms energy: -167.649421 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -50.259 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: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -605.099245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.099245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.396001 (E_RNA) where: Base-Base interactions energy: -440.352 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.320 local terms energy: -164.723725 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -51.448 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: 376 Temperature: 1.000000 Total energy: -602.599664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.599664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.066273 (E_RNA) where: Base-Base interactions energy: -440.446 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.001 local terms energy: -162.619295 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -589.962959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.962959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.100146 (E_RNA) where: Base-Base interactions energy: -438.430 where: short stacking energy: -173.768 Base-Backbone interact. energy: -0.003 local terms energy: -151.666832 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -50.260 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: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -580.165152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.165152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.707417 (E_RNA) where: Base-Base interactions energy: -428.858 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.005 local terms energy: -151.844520 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -578.413002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.413002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.866960 (E_RNA) where: Base-Base interactions energy: -430.937 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.000 local terms energy: -147.929439 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -49.069 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: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -567.676892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.676892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.849764 (E_RNA) where: Base-Base interactions energy: -420.656 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.006 local terms energy: -147.187286 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -569.134656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.134656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.571400 (E_RNA) where: Base-Base interactions energy: -423.146 where: short stacking energy: -164.594 Base-Backbone interact. energy: 0.655 local terms energy: -147.080546 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -553.000931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.000931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.324430 (E_RNA) where: Base-Base interactions energy: -416.559 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.241 local terms energy: -136.524753 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -466.147733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.147733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.066585 (E_RNA) where: Base-Base interactions energy: -336.315 where: short stacking energy: -124.870 Base-Backbone interact. energy: -0.351 local terms energy: -130.399606 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -610.938251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.938251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.303278 (E_RNA) where: Base-Base interactions energy: -444.040 where: short stacking energy: -172.376 Base-Backbone interact. energy: -0.001 local terms energy: -167.261680 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -48.994 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: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -608.781616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.781616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.079193 (E_RNA) where: Base-Base interactions energy: -443.238 where: short stacking energy: -170.290 Base-Backbone interact. energy: -0.122 local terms energy: -165.719555 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -599.242278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.242278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.556385 (E_RNA) where: Base-Base interactions energy: -440.685 where: short stacking energy: -167.860 Base-Backbone interact. energy: -0.002 local terms energy: -158.869159 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -587.743302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.743302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.095747 (E_RNA) where: Base-Base interactions energy: -428.253 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.042 local terms energy: -159.800832 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -584.615813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.615813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.817374 (E_RNA) where: Base-Base interactions energy: -432.232 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.002 local terms energy: -152.583304 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -583.555501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.555501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.653428 (E_RNA) where: Base-Base interactions energy: -427.900 where: short stacking energy: -162.585 Base-Backbone interact. energy: -0.001 local terms energy: -155.753097 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -49.304 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: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -571.665240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.665240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.933749 (E_RNA) where: Base-Base interactions energy: -428.946 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.003 local terms energy: -142.985093 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -571.431221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.431221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.913319 (E_RNA) where: Base-Base interactions energy: -418.110 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.326 local terms energy: -153.476569 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -50.590 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: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -553.546506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.546506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.035010 (E_RNA) where: Base-Base interactions energy: -409.123 where: short stacking energy: -153.696 Base-Backbone interact. energy: 0.297 local terms energy: -145.208875 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -491.756722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.756722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.191062 (E_RNA) where: Base-Base interactions energy: -363.966 where: short stacking energy: -133.217 Base-Backbone interact. energy: -0.364 local terms energy: -129.861622 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 2.434 (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: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -611.269563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.269563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.366463 (E_RNA) where: Base-Base interactions energy: -446.395 where: short stacking energy: -177.427 Base-Backbone interact. energy: -0.000 local terms energy: -164.971590 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -52.414 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: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -601.681011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.681011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.682657 (E_RNA) where: Base-Base interactions energy: -438.862 where: short stacking energy: -169.485 Base-Backbone interact. energy: -0.001 local terms energy: -162.820160 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -607.643209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.643209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.758456 (E_RNA) where: Base-Base interactions energy: -447.329 where: short stacking energy: -173.279 Base-Backbone interact. energy: -0.003 local terms energy: -160.425625 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -584.613809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.613809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.821415 (E_RNA) where: Base-Base interactions energy: -433.899 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.165 local terms energy: -152.292585 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -587.656406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.656406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.087826 (E_RNA) where: Base-Base interactions energy: -443.708 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.001 local terms energy: -144.378315 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -584.582332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.582332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.325689 (E_RNA) where: Base-Base interactions energy: -427.847 where: short stacking energy: -170.180 Base-Backbone interact. energy: -0.124 local terms energy: -157.354801 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -52.545 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: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -575.479166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.479166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.783772 (E_RNA) where: Base-Base interactions energy: -430.044 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.043 local terms energy: -145.999749 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -565.158636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.158636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.474943 (E_RNA) where: Base-Base interactions energy: -409.955 where: short stacking energy: -160.323 Base-Backbone interact. energy: -0.001 local terms energy: -155.518739 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -493.368342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.368342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.523404 (E_RNA) where: Base-Base interactions energy: -373.331 where: short stacking energy: -141.424 Base-Backbone interact. energy: 0.557 local terms energy: -124.749559 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -540.018928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.018928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.546441 (E_RNA) where: Base-Base interactions energy: -389.627 where: short stacking energy: -147.685 Base-Backbone interact. energy: -0.001 local terms energy: -150.926224 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.528 (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: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -611.141810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.141810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.364543 (E_RNA) where: Base-Base interactions energy: -447.172 where: short stacking energy: -179.153 Base-Backbone interact. energy: -0.001 local terms energy: -164.191585 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -598.055799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.055799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.213056 (E_RNA) where: Base-Base interactions energy: -441.804 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.235 local terms energy: -156.173580 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -597.885284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.885284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.441311 (E_RNA) where: Base-Base interactions energy: -430.642 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.122 local terms energy: -167.677641 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -604.960255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.960255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.045611 (E_RNA) where: Base-Base interactions energy: -439.928 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.015 local terms energy: -165.102383 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -48.588 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: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -584.100180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.100180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.511583 (E_RNA) where: Base-Base interactions energy: -424.021 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.044 local terms energy: -160.447290 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -595.505709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.505709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.686301 (E_RNA) where: Base-Base interactions energy: -435.481 where: short stacking energy: -169.912 Base-Backbone interact. energy: -0.001 local terms energy: -160.203820 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -568.725475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.725475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.943416 (E_RNA) where: Base-Base interactions energy: -421.029 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.003 local terms energy: -147.911385 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -573.231902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.231902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.721699 (E_RNA) where: Base-Base interactions energy: -422.324 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.002 local terms energy: -151.396050 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -504.065827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.065827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.441823 (E_RNA) where: Base-Base interactions energy: -388.609 where: short stacking energy: -138.207 Base-Backbone interact. energy: 4.985 local terms energy: -120.817954 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -35.838 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: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -545.758737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.758737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.160450 (E_RNA) where: Base-Base interactions energy: -400.962 where: short stacking energy: -148.536 Base-Backbone interact. energy: -0.638 local terms energy: -145.154144 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -612.188016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.188016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.395168 (E_RNA) where: Base-Base interactions energy: -450.404 where: short stacking energy: -176.984 Base-Backbone interact. energy: -0.004 local terms energy: -161.987351 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -599.208543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.208543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.405168 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -170.540 Base-Backbone interact. energy: -0.253 local terms energy: -159.259893 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -50.697 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: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -598.007655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.007655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.223138 (E_RNA) where: Base-Base interactions energy: -431.663 where: short stacking energy: -167.169 Base-Backbone interact. energy: -0.001 local terms energy: -166.559378 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -591.724074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.724074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.950082 (E_RNA) where: Base-Base interactions energy: -428.476 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.002 local terms energy: -163.471787 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -594.262932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.262932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.399891 (E_RNA) where: Base-Base interactions energy: -429.626 where: short stacking energy: -169.352 Base-Backbone interact. energy: -0.001 local terms energy: -164.773534 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -588.083265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.083265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.176982 (E_RNA) where: Base-Base interactions energy: -433.575 where: short stacking energy: -165.697 Base-Backbone interact. energy: 1.051 local terms energy: -155.652391 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -577.336084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.336084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.751619 (E_RNA) where: Base-Base interactions energy: -423.475 where: short stacking energy: -165.016 Base-Backbone interact. energy: -0.003 local terms energy: -154.274130 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -51.633 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: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -558.812576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.812576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.193496 (E_RNA) where: Base-Base interactions energy: -413.084 where: short stacking energy: -157.575 Base-Backbone interact. energy: -0.002 local terms energy: -146.106955 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -50.117 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: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -562.864526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.864526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.093693 (E_RNA) where: Base-Base interactions energy: -416.438 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.592 local terms energy: -146.063808 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -51.214 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: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -510.368705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.368705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.672786 (E_RNA) where: Base-Base interactions energy: -385.694 where: short stacking energy: -145.752 Base-Backbone interact. energy: 3.670 local terms energy: -128.648131 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -615.004801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.004801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.152180 (E_RNA) where: Base-Base interactions energy: -439.641 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.002 local terms energy: -175.509789 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -52.941 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: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -585.943220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.943220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.018651 (E_RNA) where: Base-Base interactions energy: -433.330 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.004 local terms energy: -153.425076 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -598.927193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.927193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.099615 (E_RNA) where: Base-Base interactions energy: -434.601 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.000 local terms energy: -164.497816 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -593.029245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.029245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.417252 (E_RNA) where: Base-Base interactions energy: -438.753 where: short stacking energy: -174.746 Base-Backbone interact. energy: -0.002 local terms energy: -154.662766 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -582.479337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.479337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.527547 (E_RNA) where: Base-Base interactions energy: -420.447 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.041 local terms energy: -162.038741 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -48.668 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: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -584.092958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.092958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.884007 (E_RNA) where: Base-Base interactions energy: -430.165 where: short stacking energy: -171.923 Base-Backbone interact. energy: -0.252 local terms energy: -154.467111 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -575.945147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.945147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.148191 (E_RNA) where: Base-Base interactions energy: -418.349 where: short stacking energy: -157.209 Base-Backbone interact. energy: -0.043 local terms energy: -157.756981 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -48.641 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: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -566.698626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.698626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.243569 (E_RNA) where: Base-Base interactions energy: -422.466 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.001 local terms energy: -146.169816 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -559.354178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.354178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.621112 (E_RNA) where: Base-Base interactions energy: -419.581 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.003 local terms energy: -140.036314 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -493.108429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.108429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.898073 (E_RNA) where: Base-Base interactions energy: -360.331 where: short stacking energy: -135.343 Base-Backbone interact. energy: -0.230 local terms energy: -133.336903 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -614.026258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.026258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.062622 (E_RNA) where: Base-Base interactions energy: -452.410 where: short stacking energy: -175.594 Base-Backbone interact. energy: -0.001 local terms energy: -161.652451 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -51.600 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: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -593.314498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.314498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.454081 (E_RNA) where: Base-Base interactions energy: -440.666 where: short stacking energy: -173.754 Base-Backbone interact. energy: -0.011 local terms energy: -152.776321 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -603.214174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.214174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.480595 (E_RNA) where: Base-Base interactions energy: -439.839 where: short stacking energy: -170.214 Base-Backbone interact. energy: -0.239 local terms energy: -163.402333 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -595.956702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.956702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.163150 (E_RNA) where: Base-Base interactions energy: -436.833 where: short stacking energy: -170.749 Base-Backbone interact. energy: -0.280 local terms energy: -159.050041 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -49.633 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: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -585.113668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.113668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.432834 (E_RNA) where: Base-Base interactions energy: -426.601 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.001 local terms energy: -158.830494 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -581.524440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.524440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.846381 (E_RNA) where: Base-Base interactions energy: -430.022 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.004 local terms energy: -153.202011 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -568.887229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.887229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.947246 (E_RNA) where: Base-Base interactions energy: -423.436 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.002 local terms energy: -148.059099 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -565.410356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.410356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.829977 (E_RNA) where: Base-Base interactions energy: -415.708 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.200 local terms energy: -149.926340 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -557.356210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.356210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.518035 (E_RNA) where: Base-Base interactions energy: -420.745 where: short stacking energy: -162.396 Base-Backbone interact. energy: 1.913 local terms energy: -138.685674 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -490.148813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.148813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.319136 (E_RNA) where: Base-Base interactions energy: -360.557 where: short stacking energy: -139.727 Base-Backbone interact. energy: -0.305 local terms energy: -134.456944 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 5.170 (S_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: 383 Temperature: 0.900000 Total energy: -610.909950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.909950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.402093 (E_RNA) where: Base-Base interactions energy: -442.559 where: short stacking energy: -171.271 Base-Backbone interact. energy: -0.001 local terms energy: -168.842136 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -593.089964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.089964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.315347 (E_RNA) where: Base-Base interactions energy: -438.568 where: short stacking energy: -172.419 Base-Backbone interact. energy: -0.011 local terms energy: -155.406381 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -601.851796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.851796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.023761 (E_RNA) where: Base-Base interactions energy: -434.713 where: short stacking energy: -163.887 Base-Backbone interact. energy: -0.001 local terms energy: -167.309614 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -592.232510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.232510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.451619 (E_RNA) where: Base-Base interactions energy: -428.250 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.001 local terms energy: -164.200521 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -51.270 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: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -588.666297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.666297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.830091 (E_RNA) where: Base-Base interactions energy: -435.413 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.018 local terms energy: -153.398663 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -51.199 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: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -574.335855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.335855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.753922 (E_RNA) where: Base-Base interactions energy: -431.288 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.002 local terms energy: -143.463726 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -49.606 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: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -571.144841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.144841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.275741 (E_RNA) where: Base-Base interactions energy: -430.573 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.002 local terms energy: -141.347681 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -572.762585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.762585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.288618 (E_RNA) where: Base-Base interactions energy: -422.160 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.573 local terms energy: -150.554839 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -552.739935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.739935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.370198 (E_RNA) where: Base-Base interactions energy: -412.816 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.044 local terms energy: -140.510276 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -492.936009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.936009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.237039 (E_RNA) where: Base-Base interactions energy: -352.801 where: short stacking energy: -128.468 Base-Backbone interact. energy: 1.089 local terms energy: -143.525054 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -37.523 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: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -615.524614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.524614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.712612 (E_RNA) where: Base-Base interactions energy: -453.570 where: short stacking energy: -177.586 Base-Backbone interact. energy: -0.000 local terms energy: -162.141852 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -51.896 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: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -602.782234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.782234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.893795 (E_RNA) where: Base-Base interactions energy: -436.860 where: short stacking energy: -168.923 Base-Backbone interact. energy: -0.001 local terms energy: -166.063947 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -604.373253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.373253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.553234 (E_RNA) where: Base-Base interactions energy: -439.941 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.631 local terms energy: -163.981285 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -52.217 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: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -591.509101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.509101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.659493 (E_RNA) where: Base-Base interactions energy: -432.835 where: short stacking energy: -169.048 Base-Backbone interact. energy: -0.004 local terms energy: -158.820889 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -51.239 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: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -583.172406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.172406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.324654 (E_RNA) where: Base-Base interactions energy: -433.156 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.400 local terms energy: -149.769492 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -579.248611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.248611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.412873 (E_RNA) where: Base-Base interactions energy: -426.537 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.322 local terms energy: -152.554578 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -50.484 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: 384 Temperature: 1.200000 Total energy: -577.695877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.695877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.826595 (E_RNA) where: Base-Base interactions energy: -429.146 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.002 local terms energy: -148.679011 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -553.869427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.869427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.323815 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.002 local terms energy: -132.994247 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -568.104947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.104947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.217169 (E_RNA) where: Base-Base interactions energy: -423.542 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.002 local terms energy: -144.972759 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -496.281616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.281616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.018665 (E_RNA) where: Base-Base interactions energy: -372.478 where: short stacking energy: -142.648 Base-Backbone interact. energy: -0.343 local terms energy: -124.197380 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -609.164151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.164151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.694317 (E_RNA) where: Base-Base interactions energy: -442.223 where: short stacking energy: -174.142 Base-Backbone interact. energy: -0.042 local terms energy: -167.429204 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -52.613 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: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -606.846179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.846179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.011479 (E_RNA) where: Base-Base interactions energy: -443.855 where: short stacking energy: -176.545 Base-Backbone interact. energy: -0.002 local terms energy: -163.153656 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -52.682 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: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -594.134082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.134082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.336790 (E_RNA) where: Base-Base interactions energy: -432.656 where: short stacking energy: -164.241 Base-Backbone interact. energy: 0.356 local terms energy: -162.036462 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -589.039548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.039548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.129666 (E_RNA) where: Base-Base interactions energy: -442.596 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.003 local terms energy: -147.885542 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -582.972130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.972130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.208914 (E_RNA) where: Base-Base interactions energy: -425.195 where: short stacking energy: -165.424 Base-Backbone interact. energy: 0.220 local terms energy: -158.234300 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -51.370 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: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -582.901145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.901145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.072409 (E_RNA) where: Base-Base interactions energy: -430.942 where: short stacking energy: -167.484 Base-Backbone interact. energy: -0.003 local terms energy: -152.127322 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -576.915529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.915529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.602737 (E_RNA) where: Base-Base interactions energy: -430.227 where: short stacking energy: -176.745 Base-Backbone interact. energy: -0.078 local terms energy: -147.297309 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -567.310747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.310747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.672579 (E_RNA) where: Base-Base interactions energy: -429.465 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.020 local terms energy: -141.118531 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.931 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -536.835249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.835249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.207160 (E_RNA) where: Base-Base interactions energy: -398.300 where: short stacking energy: -150.335 Base-Backbone interact. energy: -0.038 local terms energy: -138.869515 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -48.923 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: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -504.299901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.299901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.145665 (E_RNA) where: Base-Base interactions energy: -380.296 where: short stacking energy: -144.301 Base-Backbone interact. energy: 1.045 local terms energy: -126.894500 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 1.846 (S_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: 386 Temperature: 0.900000 Total energy: -621.082105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.082105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.602190 (E_RNA) where: Base-Base interactions energy: -444.771 where: short stacking energy: -174.332 Base-Backbone interact. energy: -0.244 local terms energy: -176.587620 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -53.487 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: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -602.526288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.526288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.565879 (E_RNA) where: Base-Base interactions energy: -439.294 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.165 local terms energy: -163.107168 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -596.625500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.625500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.858994 (E_RNA) where: Base-Base interactions energy: -438.855 where: short stacking energy: -172.825 Base-Backbone interact. energy: -0.001 local terms energy: -158.566202 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -580.741551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.741551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.847639 (E_RNA) where: Base-Base interactions energy: -435.062 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.416 local terms energy: -146.593391 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -579.111105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.111105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.230104 (E_RNA) where: Base-Base interactions energy: -436.012 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.125 local terms energy: -143.093738 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -583.338991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.338991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.599431 (E_RNA) where: Base-Base interactions energy: -424.090 where: short stacking energy: -159.724 Base-Backbone interact. energy: 0.216 local terms energy: -159.725757 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -571.115324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.115324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.688848 (E_RNA) where: Base-Base interactions energy: -419.967 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.014 local terms energy: -151.707721 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -562.943456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.943456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.467007 (E_RNA) where: Base-Base interactions energy: -425.594 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.001 local terms energy: -137.872057 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -48.728 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: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -503.947272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.947272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.546753 (E_RNA) where: Base-Base interactions energy: -372.693 where: short stacking energy: -139.666 Base-Backbone interact. energy: -0.791 local terms energy: -132.062156 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -542.747427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.747427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.196944 (E_RNA) where: Base-Base interactions energy: -399.891 where: short stacking energy: -157.839 Base-Backbone interact. energy: -0.032 local terms energy: -143.273332 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -615.209021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.209021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.530178 (E_RNA) where: Base-Base interactions energy: -450.531 where: short stacking energy: -172.675 Base-Backbone interact. energy: -0.005 local terms energy: -164.994230 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -50.401 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: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -602.113681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.113681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.371455 (E_RNA) where: Base-Base interactions energy: -440.362 where: short stacking energy: -172.472 Base-Backbone interact. energy: -0.002 local terms energy: -162.006539 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -50.028 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: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -593.719387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.719387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.967274 (E_RNA) where: Base-Base interactions energy: -442.719 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.003 local terms energy: -151.245230 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -46.926 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: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -592.332754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.332754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.591759 (E_RNA) where: Base-Base interactions energy: -436.847 where: short stacking energy: -167.486 Base-Backbone interact. energy: -0.001 local terms energy: -155.742960 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -575.163337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.163337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.584390 (E_RNA) where: Base-Base interactions energy: -418.780 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.003 local terms energy: -156.801372 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -49.341 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: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -582.865029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.865029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.095713 (E_RNA) where: Base-Base interactions energy: -438.744 where: short stacking energy: -174.598 Base-Backbone interact. energy: -0.022 local terms energy: -144.910558 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -583.671942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.671942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.173954 (E_RNA) where: Base-Base interactions energy: -428.889 where: short stacking energy: -172.459 Base-Backbone interact. energy: -0.044 local terms energy: -155.241429 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -51.211 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: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -526.546369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.546369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.960912 (E_RNA) where: Base-Base interactions energy: -389.018 where: short stacking energy: -141.923 Base-Backbone interact. energy: -0.382 local terms energy: -137.560881 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -565.341856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.341856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.643137 (E_RNA) where: Base-Base interactions energy: -413.540 where: short stacking energy: -162.507 Base-Backbone interact. energy: 0.641 local terms energy: -152.743857 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -548.941172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.941172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.346316 (E_RNA) where: Base-Base interactions energy: -411.878 where: short stacking energy: -160.105 Base-Backbone interact. energy: -0.370 local terms energy: -137.098217 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -613.515211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.515211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.610325 (E_RNA) where: Base-Base interactions energy: -444.887 where: short stacking energy: -178.257 Base-Backbone interact. energy: -0.139 local terms energy: -168.583685 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -608.065200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.065200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.179203 (E_RNA) where: Base-Base interactions energy: -442.812 where: short stacking energy: -170.455 Base-Backbone interact. energy: -0.003 local terms energy: -165.364846 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -51.143 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: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -591.036881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.036881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.112864 (E_RNA) where: Base-Base interactions energy: -425.427 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.011 local terms energy: -166.674777 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -599.597236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.597236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.780990 (E_RNA) where: Base-Base interactions energy: -440.475 where: short stacking energy: -172.584 Base-Backbone interact. energy: -0.000 local terms energy: -159.305268 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -570.499642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.499642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.734755 (E_RNA) where: Base-Base interactions energy: -420.129 where: short stacking energy: -156.581 Base-Backbone interact. energy: -0.599 local terms energy: -150.763195 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.235 (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: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -574.613075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.613075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.942669 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.013 local terms energy: -149.354536 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -587.226137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.226137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.508405 (E_RNA) where: Base-Base interactions energy: -427.427 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.012 local terms energy: -160.069010 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -507.758078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.758078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.840371 (E_RNA) where: Base-Base interactions energy: -374.836 where: short stacking energy: -142.150 Base-Backbone interact. energy: -1.063 local terms energy: -132.941145 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -37.332 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: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -540.415573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.415573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.910535 (E_RNA) where: Base-Base interactions energy: -395.669 where: short stacking energy: -149.848 Base-Backbone interact. energy: -0.432 local terms energy: -144.810366 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -553.072779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.072779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.642631 (E_RNA) where: Base-Base interactions energy: -408.130 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.013 local terms energy: -145.720970 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -604.741263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.741263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.941658 (E_RNA) where: Base-Base interactions energy: -448.865 where: short stacking energy: -175.084 Base-Backbone interact. energy: -0.000 local terms energy: -156.668456 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -597.255788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.255788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.370281 (E_RNA) where: Base-Base interactions energy: -438.087 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.038 local terms energy: -159.245532 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -601.080648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.080648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.129182 (E_RNA) where: Base-Base interactions energy: -441.336 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.003 local terms energy: -159.790455 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -49.144 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: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -587.884910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.884910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.379383 (E_RNA) where: Base-Base interactions energy: -431.573 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.616 local terms energy: -156.191182 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -50.471 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: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -581.041781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.041781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.333978 (E_RNA) where: Base-Base interactions energy: -422.391 where: short stacking energy: -160.358 Base-Backbone interact. energy: -0.211 local terms energy: -158.731277 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -574.040289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.040289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.327865 (E_RNA) where: Base-Base interactions energy: -425.362 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.008 local terms energy: -148.957978 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -45.581 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: 389 Temperature: 1.200000 Total energy: -573.303286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.303286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.478440 (E_RNA) where: Base-Base interactions energy: -429.137 where: short stacking energy: -168.648 Base-Backbone interact. energy: -0.001 local terms energy: -144.809690 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -546.110069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.110069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.335224 (E_RNA) where: Base-Base interactions energy: -423.894 where: short stacking energy: -158.709 Base-Backbone interact. energy: 1.926 local terms energy: -124.367849 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -497.032983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.032983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.876599 (E_RNA) where: Base-Base interactions energy: -372.547 where: short stacking energy: -135.409 Base-Backbone interact. energy: -0.771 local terms energy: -128.559252 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 4.844 (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: 389 Temperature: 1.350000 Total energy: -553.962505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.962505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.409036 (E_RNA) where: Base-Base interactions energy: -415.390 where: short stacking energy: -158.657 Base-Backbone interact. energy: -0.284 local terms energy: -138.734899 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -611.648275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.648275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.839782 (E_RNA) where: Base-Base interactions energy: -447.743 where: short stacking energy: -173.437 Base-Backbone interact. energy: -0.002 local terms energy: -165.068328 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -602.360861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.360861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.758848 (E_RNA) where: Base-Base interactions energy: -436.866 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.156 local terms energy: -165.736826 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -594.273127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.273127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.551712 (E_RNA) where: Base-Base interactions energy: -431.155 where: short stacking energy: -169.433 Base-Backbone interact. energy: -1.166 local terms energy: -162.230361 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -50.904 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: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -598.938498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.938498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.301859 (E_RNA) where: Base-Base interactions energy: -436.829 where: short stacking energy: -170.953 Base-Backbone interact. energy: -0.003 local terms energy: -163.095181 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -583.541833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.541833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.631854 (E_RNA) where: Base-Base interactions energy: -428.567 where: short stacking energy: -164.791 Base-Backbone interact. energy: -0.000 local terms energy: -155.064184 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -573.158809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.158809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.585896 (E_RNA) where: Base-Base interactions energy: -423.504 where: short stacking energy: -162.147 Base-Backbone interact. energy: -0.011 local terms energy: -150.070188 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -579.130221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.130221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.231163 (E_RNA) where: Base-Base interactions energy: -433.730 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.124 local terms energy: -145.377384 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -540.606958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.606958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.859438 (E_RNA) where: Base-Base interactions energy: -406.476 where: short stacking energy: -149.653 Base-Backbone interact. energy: -0.065 local terms energy: -134.318427 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -48.417 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: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -556.084134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.084134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.245641 (E_RNA) where: Base-Base interactions energy: -419.235 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.001 local terms energy: -137.008915 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -495.082799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.082799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.096253 (E_RNA) where: Base-Base interactions energy: -375.677 where: short stacking energy: -140.193 Base-Backbone interact. energy: 3.114 local terms energy: -123.533494 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -610.950701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.950701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.335462 (E_RNA) where: Base-Base interactions energy: -441.892 where: short stacking energy: -172.503 Base-Backbone interact. energy: -0.001 local terms energy: -170.019073 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -602.578647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.578647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.740493 (E_RNA) where: Base-Base interactions energy: -446.698 where: short stacking energy: -174.254 Base-Backbone interact. energy: -0.000 local terms energy: -156.041685 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -48.460 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: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -594.479177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.479177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.777129 (E_RNA) where: Base-Base interactions energy: -438.055 where: short stacking energy: -174.901 Base-Backbone interact. energy: -0.009 local terms energy: -156.713156 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -49.836 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: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -588.776492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.776492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.020957 (E_RNA) where: Base-Base interactions energy: -432.100 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.002 local terms energy: -156.919094 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -586.462144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.462144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.662101 (E_RNA) where: Base-Base interactions energy: -434.809 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.044 local terms energy: -151.872007 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -576.955140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.955140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.124509 (E_RNA) where: Base-Base interactions energy: -420.293 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.279 local terms energy: -156.551817 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -47.073 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: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -574.538450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.538450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.669934 (E_RNA) where: Base-Base interactions energy: -437.113 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.001 local terms energy: -137.556451 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -567.810386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.810386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.103094 (E_RNA) where: Base-Base interactions energy: -426.544 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.000 local terms energy: -142.592967 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -560.323115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.323115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.616157 (E_RNA) where: Base-Base interactions energy: -428.196 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.021 local terms energy: -132.398596 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -46.659 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: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -495.525587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.525587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.531277 (E_RNA) where: Base-Base interactions energy: -365.833 where: short stacking energy: -140.167 Base-Backbone interact. energy: 1.420 local terms energy: -135.118930 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -619.243192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.243192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.466220 (E_RNA) where: Base-Base interactions energy: -451.207 where: short stacking energy: -177.755 Base-Backbone interact. energy: -0.210 local terms energy: -168.049231 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -605.989300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.989300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.221462 (E_RNA) where: Base-Base interactions energy: -447.662 where: short stacking energy: -175.050 Base-Backbone interact. energy: -0.001 local terms energy: -159.286007 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -602.083519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.083519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.487389 (E_RNA) where: Base-Base interactions energy: -441.335 where: short stacking energy: -173.601 Base-Backbone interact. energy: -0.001 local terms energy: -161.151598 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -48.413 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: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -583.647496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.647496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.032812 (E_RNA) where: Base-Base interactions energy: -436.335 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.002 local terms energy: -147.695592 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -604.871402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.871402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.973625 (E_RNA) where: Base-Base interactions energy: -451.477 where: short stacking energy: -176.072 Base-Backbone interact. energy: -0.002 local terms energy: -153.494552 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -567.970631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.970631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.389639 (E_RNA) where: Base-Base interactions energy: -422.506 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.054 local terms energy: -146.047050 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -566.260378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.260378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.561168 (E_RNA) where: Base-Base interactions energy: -419.725 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.006 local terms energy: -146.830616 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -50.194 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: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -573.511833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.511833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.770241 (E_RNA) where: Base-Base interactions energy: -422.366 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.002 local terms energy: -151.402782 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -543.224013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.224013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.477417 (E_RNA) where: Base-Base interactions energy: -403.918 where: short stacking energy: -150.040 Base-Backbone interact. energy: -0.005 local terms energy: -139.554419 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -48.319 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: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -493.883072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.883072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.265752 (E_RNA) where: Base-Base interactions energy: -360.316 where: short stacking energy: -130.349 Base-Backbone interact. energy: -0.157 local terms energy: -135.792673 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 2.383 (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: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -610.697223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.697223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.080859 (E_RNA) where: Base-Base interactions energy: -445.611 where: short stacking energy: -172.569 Base-Backbone interact. energy: -0.041 local terms energy: -165.504762 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -595.888177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.888177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.092675 (E_RNA) where: Base-Base interactions energy: -437.658 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.000 local terms energy: -158.434066 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -591.469561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.469561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.668909 (E_RNA) where: Base-Base interactions energy: -435.817 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.011 local terms energy: -155.840849 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -50.855 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: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -594.103498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.103498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.391933 (E_RNA) where: Base-Base interactions energy: -442.562 where: short stacking energy: -172.707 Base-Backbone interact. energy: -0.005 local terms energy: -151.825581 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -572.103873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.103873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.253755 (E_RNA) where: Base-Base interactions energy: -425.745 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.001 local terms energy: -146.507960 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -47.997 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: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -575.231149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.231149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.411625 (E_RNA) where: Base-Base interactions energy: -429.618 where: short stacking energy: -171.880 Base-Backbone interact. energy: -0.006 local terms energy: -146.622179 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -574.007696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.007696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.605951 (E_RNA) where: Base-Base interactions energy: -419.217 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.012 local terms energy: -155.377584 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -51.102 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: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -565.638542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.638542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.786711 (E_RNA) where: Base-Base interactions energy: -428.719 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.001 local terms energy: -137.067317 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -536.719794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.719794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.907853 (E_RNA) where: Base-Base interactions energy: -398.338 where: short stacking energy: -154.155 Base-Backbone interact. energy: 0.577 local terms energy: -139.147062 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -487.772804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.772804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.275059 (E_RNA) where: Base-Base interactions energy: -365.580 where: short stacking energy: -137.877 Base-Backbone interact. energy: 3.067 local terms energy: -127.762450 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 2.502 (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: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -612.265423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.265423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.368911 (E_RNA) where: Base-Base interactions energy: -450.843 where: short stacking energy: -177.659 Base-Backbone interact. energy: -0.003 local terms energy: -161.523114 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -51.957 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: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -598.563937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.563937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.944781 (E_RNA) where: Base-Base interactions energy: -442.648 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.001 local terms energy: -156.295977 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -51.167 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: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -597.966726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.966726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.221760 (E_RNA) where: Base-Base interactions energy: -438.832 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.044 local terms energy: -159.554599 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -586.406892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.406892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.673164 (E_RNA) where: Base-Base interactions energy: -437.957 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.003 local terms energy: -148.712760 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -584.173160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.173160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.361685 (E_RNA) where: Base-Base interactions energy: -432.138 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.000 local terms energy: -152.664653 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -562.801961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.801961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.082159 (E_RNA) where: Base-Base interactions energy: -428.721 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.001 local terms energy: -134.360071 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -566.973875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.973875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.622981 (E_RNA) where: Base-Base interactions energy: -423.342 where: short stacking energy: -168.234 Base-Backbone interact. energy: -0.001 local terms energy: -144.279488 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -49.553 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: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -577.200008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.200008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.815529 (E_RNA) where: Base-Base interactions energy: -428.312 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.002 local terms energy: -149.501703 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -543.190360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.190360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.630748 (E_RNA) where: Base-Base interactions energy: -409.951 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.002 local terms energy: -133.677402 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -503.296751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.296751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.683469 (E_RNA) where: Base-Base interactions energy: -384.376 where: short stacking energy: -142.513 Base-Backbone interact. energy: 1.043 local terms energy: -121.350777 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -611.466907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.466907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.824573 (E_RNA) where: Base-Base interactions energy: -440.922 where: short stacking energy: -173.620 Base-Backbone interact. energy: -0.005 local terms energy: -170.897718 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -600.853385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.853385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.115479 (E_RNA) where: Base-Base interactions energy: -442.844 where: short stacking energy: -173.969 Base-Backbone interact. energy: -0.021 local terms energy: -159.040080 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -593.057429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.057429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.643026 (E_RNA) where: Base-Base interactions energy: -432.286 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.126 local terms energy: -161.230896 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -50.583 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: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -582.692533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.692533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.045923 (E_RNA) where: Base-Base interactions energy: -429.654 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.004 local terms energy: -153.388091 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -48.895 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: 395 Temperature: 1.100000 Total energy: -585.053815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.053815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.210637 (E_RNA) where: Base-Base interactions energy: -437.383 where: short stacking energy: -170.825 Base-Backbone interact. energy: -0.214 local terms energy: -147.613716 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -566.517291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.517291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.698358 (E_RNA) where: Base-Base interactions energy: -420.621 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.259 local terms energy: -147.249958 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -570.056647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.056647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.355010 (E_RNA) where: Base-Base interactions energy: -422.106 where: short stacking energy: -159.578 Base-Backbone interact. energy: -0.002 local terms energy: -148.247191 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -45.706 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: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -529.658766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.658766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.802266 (E_RNA) where: Base-Base interactions energy: -410.078 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.002 local terms energy: -119.722110 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -43.789 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: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -555.364269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.364269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.598024 (E_RNA) where: Base-Base interactions energy: -422.725 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.002 local terms energy: -132.870949 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -49.198 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: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -503.375127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.375127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.706528 (E_RNA) where: Base-Base interactions energy: -366.013 where: short stacking energy: -135.838 Base-Backbone interact. energy: -0.217 local terms energy: -140.476340 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 3.331 (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: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -606.589505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.589505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.630250 (E_RNA) where: Base-Base interactions energy: -442.108 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.157 local terms energy: -165.161747 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -594.624312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.624312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.994000 (E_RNA) where: Base-Base interactions energy: -432.304 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.239 local terms energy: -162.451337 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -51.893 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: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -602.423663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.423663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.691288 (E_RNA) where: Base-Base interactions energy: -436.917 where: short stacking energy: -170.579 Base-Backbone interact. energy: -0.000 local terms energy: -165.994526 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -592.775510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.775510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.961574 (E_RNA) where: Base-Base interactions energy: -432.009 where: short stacking energy: -170.451 Base-Backbone interact. energy: -0.002 local terms energy: -160.950210 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -576.874955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.874955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.014104 (E_RNA) where: Base-Base interactions energy: -426.087 where: short stacking energy: -170.428 Base-Backbone interact. energy: -0.006 local terms energy: -150.920359 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -573.441739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.441739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.268039 (E_RNA) where: Base-Base interactions energy: -420.778 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.047 local terms energy: -153.442569 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -566.530638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.530638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.727336 (E_RNA) where: Base-Base interactions energy: -425.561 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.042 local terms energy: -141.124340 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -545.223001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.223001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.594461 (E_RNA) where: Base-Base interactions energy: -420.787 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.003 local terms energy: -124.804929 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -46.454 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: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -560.019127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.019127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.338915 (E_RNA) where: Base-Base interactions energy: -416.032 where: short stacking energy: -157.802 Base-Backbone interact. energy: -0.043 local terms energy: -144.263311 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -461.441395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.441395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.724309 (E_RNA) where: Base-Base interactions energy: -341.019 where: short stacking energy: -123.957 Base-Backbone interact. energy: -0.422 local terms energy: -124.283445 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 4.283 (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: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -606.358681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.358681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.680147 (E_RNA) where: Base-Base interactions energy: -438.225 where: short stacking energy: -174.526 Base-Backbone interact. energy: -0.009 local terms energy: -168.446219 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -50.512 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: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -605.125396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.125396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.373773 (E_RNA) where: Base-Base interactions energy: -443.684 where: short stacking energy: -175.078 Base-Backbone interact. energy: -0.226 local terms energy: -161.464213 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -598.392924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.392924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.492161 (E_RNA) where: Base-Base interactions energy: -453.089 where: short stacking energy: -178.111 Base-Backbone interact. energy: -0.002 local terms energy: -145.401693 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -50.885 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: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -594.424429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.424429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.542866 (E_RNA) where: Base-Base interactions energy: -428.797 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.239 local terms energy: -165.507566 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -565.932212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.932212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.533288 (E_RNA) where: Base-Base interactions energy: -418.933 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.002 local terms energy: -147.598309 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -572.483852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.483852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.804264 (E_RNA) where: Base-Base interactions energy: -419.929 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.001 local terms energy: -152.874584 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -559.071013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.071013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.822832 (E_RNA) where: Base-Base interactions energy: -413.930 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.003 local terms energy: -145.889987 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -47.457 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: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -570.004744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.004744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.156815 (E_RNA) where: Base-Base interactions energy: -428.160 where: short stacking energy: -165.194 Base-Backbone interact. energy: -0.001 local terms energy: -141.996148 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -49.005 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: 397 Temperature: 1.300000 Total energy: -537.741474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.741474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.994754 (E_RNA) where: Base-Base interactions energy: -414.769 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.333 local terms energy: -122.892344 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -46.602 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: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -482.386470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.386470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.012756 (E_RNA) where: Base-Base interactions energy: -355.848 where: short stacking energy: -136.355 Base-Backbone interact. energy: -0.677 local terms energy: -133.487145 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 7.626 (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: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -609.480862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.480862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.715671 (E_RNA) where: Base-Base interactions energy: -446.702 where: short stacking energy: -174.049 Base-Backbone interact. energy: -0.003 local terms energy: -163.311001 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -604.254150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.254150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.405103 (E_RNA) where: Base-Base interactions energy: -441.761 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.005 local terms energy: -162.638873 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -50.741 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: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -601.766390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.766390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.964583 (E_RNA) where: Base-Base interactions energy: -439.473 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.289 local terms energy: -163.005700 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -594.569149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.569149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.777494 (E_RNA) where: Base-Base interactions energy: -446.109 where: short stacking energy: -173.515 Base-Backbone interact. energy: -0.004 local terms energy: -148.664007 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -49.465 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: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -570.440794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.440794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.679748 (E_RNA) where: Base-Base interactions energy: -427.929 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.217 local terms energy: -142.634321 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -573.273864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.273864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.652838 (E_RNA) where: Base-Base interactions energy: -426.355 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.019 local terms energy: -147.279101 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -574.344998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.344998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.579514 (E_RNA) where: Base-Base interactions energy: -424.688 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.578 local terms energy: -150.402884 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -558.782448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.782448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.035640 (E_RNA) where: Base-Base interactions energy: -412.393 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.122 local terms energy: -146.520427 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -46.993 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: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -526.738150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.738150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.571111 (E_RNA) where: Base-Base interactions energy: -387.285 where: short stacking energy: -150.749 Base-Backbone interact. energy: -0.043 local terms energy: -140.951448 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -470.769500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.769500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.421445 (E_RNA) where: Base-Base interactions energy: -348.428 where: short stacking energy: -132.713 Base-Backbone interact. energy: -0.685 local terms energy: -123.309091 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -610.464177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.464177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.703031 (E_RNA) where: Base-Base interactions energy: -441.271 where: short stacking energy: -174.053 Base-Backbone interact. energy: -0.282 local terms energy: -169.150366 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -602.099900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.099900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.286592 (E_RNA) where: Base-Base interactions energy: -438.024 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.987 local terms energy: -163.275866 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -49.975 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: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -594.178590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.178590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.282600 (E_RNA) where: Base-Base interactions energy: -434.589 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.002 local terms energy: -159.692141 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -51.411 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: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -596.008822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.008822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.264587 (E_RNA) where: Base-Base interactions energy: -438.138 where: short stacking energy: -166.942 Base-Backbone interact. energy: 0.320 local terms energy: -158.446066 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -589.858444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.858444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.294833 (E_RNA) where: Base-Base interactions energy: -435.467 where: short stacking energy: -169.026 Base-Backbone interact. energy: -0.001 local terms energy: -154.826664 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -50.382 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: 399 Temperature: 1.150000 Total energy: -578.980660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.980660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.386183 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.074 local terms energy: -150.764684 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -577.939866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.939866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.038726 (E_RNA) where: Base-Base interactions energy: -418.856 where: short stacking energy: -157.332 Base-Backbone interact. energy: -0.001 local terms energy: -159.181425 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -47.684 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: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -535.399032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.399032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.717561 (E_RNA) where: Base-Base interactions energy: -406.893 where: short stacking energy: -151.666 Base-Backbone interact. energy: -0.004 local terms energy: -128.820608 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -43.369 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: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -558.794157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.794157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.089548 (E_RNA) where: Base-Base interactions energy: -417.910 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.076 local terms energy: -141.103521 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -480.079953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.079953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.228233 (E_RNA) where: Base-Base interactions energy: -359.166 where: short stacking energy: -136.040 Base-Backbone interact. energy: 3.099 local terms energy: -128.161296 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -609.134287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.134287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.173782 (E_RNA) where: Base-Base interactions energy: -445.234 where: short stacking energy: -171.925 Base-Backbone interact. energy: -0.001 local terms energy: -163.983005 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -602.565139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.565139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.740288 (E_RNA) where: Base-Base interactions energy: -447.844 where: short stacking energy: -173.382 Base-Backbone interact. energy: -0.280 local terms energy: -155.063270 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -594.111527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.111527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.483257 (E_RNA) where: Base-Base interactions energy: -436.089 where: short stacking energy: -172.573 Base-Backbone interact. energy: -0.281 local terms energy: -158.112584 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -594.120948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.120948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.458760 (E_RNA) where: Base-Base interactions energy: -432.103 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.290 local terms energy: -162.065920 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -589.664146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.664146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.067710 (E_RNA) where: Base-Base interactions energy: -435.602 where: short stacking energy: -169.503 Base-Backbone interact. energy: -0.755 local terms energy: -153.711292 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -580.961468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.961468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.292863 (E_RNA) where: Base-Base interactions energy: -434.603 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.035 local terms energy: -146.654743 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -49.840 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: 400 Temperature: 1.200000 Total energy: -578.769422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.769422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.035245 (E_RNA) where: Base-Base interactions energy: -440.196 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.001 local terms energy: -138.838369 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -545.395516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.395516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.660997 (E_RNA) where: Base-Base interactions energy: -413.938 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.002 local terms energy: -131.721739 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -493.179370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.179370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.018572 (E_RNA) where: Base-Base interactions energy: -373.194 where: short stacking energy: -142.506 Base-Backbone interact. energy: 1.703 local terms energy: -129.527407 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 7.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -549.880301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.880301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.177913 (E_RNA) where: Base-Base interactions energy: -408.581 where: short stacking energy: -164.392 Base-Backbone interact. energy: -0.045 local terms energy: -141.551946 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -616.006719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.006719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.114767 (E_RNA) where: Base-Base interactions energy: -451.847 where: short stacking energy: -175.356 Base-Backbone interact. energy: -0.239 local terms energy: -164.028448 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -602.816660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.816660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.139594 (E_RNA) where: Base-Base interactions energy: -432.146 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.000 local terms energy: -170.992977 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -51.481 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: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -586.760481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.760481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.058857 (E_RNA) where: Base-Base interactions energy: -428.144 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.002 local terms energy: -160.547009 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -598.110220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.110220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.412484 (E_RNA) where: Base-Base interactions energy: -438.580 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.001 local terms energy: -159.831744 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -49.969 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: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -579.298943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.298943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.283214 (E_RNA) where: Base-Base interactions energy: -423.597 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.280 local terms energy: -156.405672 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -583.824034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.824034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.089538 (E_RNA) where: Base-Base interactions energy: -431.730 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.240 local terms energy: -152.119220 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -48.923 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: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -579.386226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.386226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.636171 (E_RNA) where: Base-Base interactions energy: -438.432 where: short stacking energy: -167.309 Base-Backbone interact. energy: -0.005 local terms energy: -141.199186 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -52.108 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: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -506.898479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.898479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.309039 (E_RNA) where: Base-Base interactions energy: -380.614 where: short stacking energy: -141.932 Base-Backbone interact. energy: 1.107 local terms energy: -128.802047 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -541.699234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.699234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.863111 (E_RNA) where: Base-Base interactions energy: -413.655 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.028 local terms energy: -128.180041 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -47.337 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: 401 Temperature: 1.350000 Total energy: -554.945280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.945280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.170504 (E_RNA) where: Base-Base interactions energy: -410.345 where: short stacking energy: -153.558 Base-Backbone interact. energy: -0.003 local terms energy: -144.822603 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -49.652 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: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -604.864019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.864019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.179258 (E_RNA) where: Base-Base interactions energy: -440.861 where: short stacking energy: -171.610 Base-Backbone interact. energy: -0.002 local terms energy: -164.316319 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -604.222284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.222284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.471441 (E_RNA) where: Base-Base interactions energy: -439.677 where: short stacking energy: -173.410 Base-Backbone interact. energy: -0.003 local terms energy: -164.791610 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -50.431 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: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -597.435612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.435612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.988352 (E_RNA) where: Base-Base interactions energy: -438.049 where: short stacking energy: -169.092 Base-Backbone interact. energy: -0.001 local terms energy: -159.950943 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -584.497067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.497067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.637983 (E_RNA) where: Base-Base interactions energy: -441.768 where: short stacking energy: -168.745 Base-Backbone interact. energy: -0.001 local terms energy: -142.869077 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -587.062479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.062479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.122127 (E_RNA) where: Base-Base interactions energy: -432.117 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.001 local terms energy: -155.004486 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -50.176 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: 402 Temperature: 1.150000 Total energy: -570.346580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.346580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.715897 (E_RNA) where: Base-Base interactions energy: -428.478 where: short stacking energy: -167.634 Base-Backbone interact. energy: -0.003 local terms energy: -142.235389 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -47.271 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: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -571.977752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.977752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.634093 (E_RNA) where: Base-Base interactions energy: -430.051 where: short stacking energy: -169.622 Base-Backbone interact. energy: -0.001 local terms energy: -142.582996 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -45.976 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: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -497.245934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.245934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.703741 (E_RNA) where: Base-Base interactions energy: -365.571 where: short stacking energy: -131.250 Base-Backbone interact. energy: -1.568 local terms energy: -132.565489 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -540.438633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.438633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.114591 (E_RNA) where: Base-Base interactions energy: -400.696 where: short stacking energy: -148.743 Base-Backbone interact. energy: -0.004 local terms energy: -140.413969 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -46.728 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: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -540.755475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.755475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.278657 (E_RNA) where: Base-Base interactions energy: -398.108 where: short stacking energy: -154.655 Base-Backbone interact. energy: -0.249 local terms energy: -142.921669 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -606.627479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.627479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.971985 (E_RNA) where: Base-Base interactions energy: -444.955 where: short stacking energy: -175.527 Base-Backbone interact. energy: -0.042 local terms energy: -162.618000 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -606.699661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.699661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.841806 (E_RNA) where: Base-Base interactions energy: -437.301 where: short stacking energy: -171.142 Base-Backbone interact. energy: -0.170 local terms energy: -169.371155 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -50.882 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: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -592.812812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.812812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.040320 (E_RNA) where: Base-Base interactions energy: -435.794 where: short stacking energy: -172.568 Base-Backbone interact. energy: -0.589 local terms energy: -156.657924 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -49.081 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: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -595.597838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.597838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.673310 (E_RNA) where: Base-Base interactions energy: -432.065 where: short stacking energy: -167.741 Base-Backbone interact. energy: -0.004 local terms energy: -163.604285 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -569.957002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.957002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.572004 (E_RNA) where: Base-Base interactions energy: -414.622 where: short stacking energy: -157.479 Base-Backbone interact. energy: -0.003 local terms energy: -157.578897 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -576.909121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.909121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.954610 (E_RNA) where: Base-Base interactions energy: -425.528 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.001 local terms energy: -151.425850 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -566.050976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.050976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.110836 (E_RNA) where: Base-Base interactions energy: -428.203 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.133 local terms energy: -137.775339 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -554.318051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.318051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.712054 (E_RNA) where: Base-Base interactions energy: -422.459 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.126 local terms energy: -132.127079 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -492.823757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.823757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.968288 (E_RNA) where: Base-Base interactions energy: -362.204 where: short stacking energy: -133.133 Base-Backbone interact. energy: 1.729 local terms energy: -134.493899 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -547.061038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.061038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.005469 (E_RNA) where: Base-Base interactions energy: -398.534 where: short stacking energy: -156.245 Base-Backbone interact. energy: -1.290 local terms energy: -148.182017 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -612.382283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.382283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.649874 (E_RNA) where: Base-Base interactions energy: -443.469 where: short stacking energy: -173.928 Base-Backbone interact. energy: -0.001 local terms energy: -169.180198 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -607.732354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.732354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.154319 (E_RNA) where: Base-Base interactions energy: -443.920 where: short stacking energy: -172.054 Base-Backbone interact. energy: -0.124 local terms energy: -164.110656 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -49.905 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: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -590.888287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.888287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.203129 (E_RNA) where: Base-Base interactions energy: -434.598 where: short stacking energy: -172.328 Base-Backbone interact. energy: -0.001 local terms energy: -156.604112 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -51.752 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: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -590.885703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.885703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.242325 (E_RNA) where: Base-Base interactions energy: -438.099 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.003 local terms energy: -153.140531 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -583.207909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.207909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.331735 (E_RNA) where: Base-Base interactions energy: -430.314 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.280 local terms energy: -152.737806 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -564.024800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.024800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.566112 (E_RNA) where: Base-Base interactions energy: -411.170 where: short stacking energy: -159.440 Base-Backbone interact. energy: -0.002 local terms energy: -154.528349 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -563.600405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.600405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.846308 (E_RNA) where: Base-Base interactions energy: -421.501 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.242 local terms energy: -142.103217 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -565.056214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.056214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.724546 (E_RNA) where: Base-Base interactions energy: -410.476 where: short stacking energy: -156.870 Base-Backbone interact. energy: -0.122 local terms energy: -155.127110 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -549.852371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.852371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.454611 (E_RNA) where: Base-Base interactions energy: -401.171 where: short stacking energy: -153.310 Base-Backbone interact. energy: -0.106 local terms energy: -149.177875 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -484.176221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.176221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.792290 (E_RNA) where: Base-Base interactions energy: -357.481 where: short stacking energy: -130.643 Base-Backbone interact. energy: -0.736 local terms energy: -131.574821 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -614.626509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.626509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.661610 (E_RNA) where: Base-Base interactions energy: -442.324 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.001 local terms energy: -172.445101 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -53.828 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -605.869665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.869665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.178166 (E_RNA) where: Base-Base interactions energy: -439.240 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.001 local terms energy: -166.936315 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -50.074 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: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -599.426208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.426208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.777777 (E_RNA) where: Base-Base interactions energy: -443.532 where: short stacking energy: -174.492 Base-Backbone interact. energy: -0.130 local terms energy: -156.115231 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -585.162682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.162682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.656536 (E_RNA) where: Base-Base interactions energy: -422.834 where: short stacking energy: -159.154 Base-Backbone interact. energy: -0.000 local terms energy: -162.822727 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -50.986 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: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -583.380311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.380311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.750155 (E_RNA) where: Base-Base interactions energy: -429.505 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.122 local terms energy: -154.123025 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -555.506915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.506915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.885059 (E_RNA) where: Base-Base interactions energy: -409.809 where: short stacking energy: -152.242 Base-Backbone interact. energy: -0.083 local terms energy: -145.993715 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -47.310 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: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -567.341037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.341037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.758424 (E_RNA) where: Base-Base interactions energy: -423.725 where: short stacking energy: -167.322 Base-Backbone interact. energy: -0.075 local terms energy: -143.958944 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -566.507118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.507118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.965297 (E_RNA) where: Base-Base interactions energy: -413.205 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.001 local terms energy: -153.759168 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -559.555777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.555777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.816003 (E_RNA) where: Base-Base interactions energy: -428.469 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.002 local terms energy: -131.344771 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -483.852674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.852674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.840286 (E_RNA) where: Base-Base interactions energy: -365.296 where: short stacking energy: -137.375 Base-Backbone interact. energy: 2.485 local terms energy: -125.029295 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -607.758596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.758596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.084456 (E_RNA) where: Base-Base interactions energy: -448.106 where: short stacking energy: -174.993 Base-Backbone interact. energy: -0.025 local terms energy: -160.702322 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -600.173544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.173544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.453526 (E_RNA) where: Base-Base interactions energy: -438.494 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.001 local terms energy: -161.957855 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -49.889 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: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -595.209521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.209521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.419648 (E_RNA) where: Base-Base interactions energy: -429.328 where: short stacking energy: -169.127 Base-Backbone interact. energy: -0.673 local terms energy: -165.419152 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -595.660031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.660031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.086826 (E_RNA) where: Base-Base interactions energy: -434.699 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.009 local terms energy: -161.608569 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -569.995082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.995082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.154427 (E_RNA) where: Base-Base interactions energy: -422.759 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.159 local terms energy: -147.236733 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -46.103 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: 406 Temperature: 1.150000 Total energy: -584.730481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.730481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.963393 (E_RNA) where: Base-Base interactions energy: -438.231 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.008 local terms energy: -146.724471 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -50.358 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: 406 Temperature: 1.200000 Total energy: -568.258150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.258150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.626005 (E_RNA) where: Base-Base interactions energy: -412.483 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.129 local terms energy: -156.014622 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -553.406718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.406718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.804552 (E_RNA) where: Base-Base interactions energy: -409.980 where: short stacking energy: -157.980 Base-Backbone interact. energy: 1.305 local terms energy: -145.129431 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -48.612 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: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -552.598927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.598927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.872104 (E_RNA) where: Base-Base interactions energy: -406.750 where: short stacking energy: -157.574 Base-Backbone interact. energy: -0.001 local terms energy: -146.121379 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -481.192620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.192620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.916859 (E_RNA) where: Base-Base interactions energy: -362.413 where: short stacking energy: -126.268 Base-Backbone interact. energy: 3.256 local terms energy: -123.760660 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -614.368735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.368735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.672281 (E_RNA) where: Base-Base interactions energy: -448.942 where: short stacking energy: -171.904 Base-Backbone interact. energy: -0.240 local terms energy: -165.490102 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -603.716504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.716504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.003394 (E_RNA) where: Base-Base interactions energy: -435.256 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.209 local terms energy: -168.674073 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -598.063877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.063877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.116559 (E_RNA) where: Base-Base interactions energy: -443.486 where: short stacking energy: -173.193 Base-Backbone interact. energy: -0.015 local terms energy: -154.615457 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -48.463 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: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -571.595085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.595085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.734619 (E_RNA) where: Base-Base interactions energy: -430.090 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.001 local terms energy: -141.643805 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -586.596025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.596025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.808516 (E_RNA) where: Base-Base interactions energy: -434.839 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.001 local terms energy: -151.968144 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -579.653624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.653624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.177318 (E_RNA) where: Base-Base interactions energy: -430.174 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.001 local terms energy: -150.002177 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -48.136 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: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -582.584837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.584837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.968703 (E_RNA) where: Base-Base interactions energy: -431.303 where: short stacking energy: -169.556 Base-Backbone interact. energy: -0.042 local terms energy: -151.623775 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -49.558 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: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -565.066634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.066634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.755769 (E_RNA) where: Base-Base interactions energy: -427.992 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.005 local terms energy: -137.759297 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -46.858 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: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -551.763359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.763359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.137414 (E_RNA) where: Base-Base interactions energy: -417.088 where: short stacking energy: -160.483 Base-Backbone interact. energy: 0.621 local terms energy: -135.670264 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -46.757 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: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -479.976251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.976251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.739462 (E_RNA) where: Base-Base interactions energy: -367.847 where: short stacking energy: -143.321 Base-Backbone interact. energy: 2.283 local terms energy: -119.174953 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -613.449346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.449346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.644232 (E_RNA) where: Base-Base interactions energy: -445.419 where: short stacking energy: -176.859 Base-Backbone interact. energy: -0.488 local terms energy: -167.737844 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -603.403167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.403167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.592906 (E_RNA) where: Base-Base interactions energy: -446.705 where: short stacking energy: -172.067 Base-Backbone interact. energy: -0.124 local terms energy: -160.110734 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.347 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -580.446876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.446876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.638552 (E_RNA) where: Base-Base interactions energy: -428.780 where: short stacking energy: -170.225 Base-Backbone interact. energy: -0.014 local terms energy: -151.843601 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -48.872 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: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -588.349830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.349830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.578780 (E_RNA) where: Base-Base interactions energy: -434.907 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.000 local terms energy: -153.671671 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -590.714649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.714649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.786529 (E_RNA) where: Base-Base interactions energy: -437.884 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.000 local terms energy: -152.902119 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -48.873 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: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -578.377621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.377621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.735338 (E_RNA) where: Base-Base interactions energy: -423.485 where: short stacking energy: -165.290 Base-Backbone interact. energy: -0.575 local terms energy: -154.675691 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -569.267051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.267051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.520486 (E_RNA) where: Base-Base interactions energy: -427.956 where: short stacking energy: -164.377 Base-Backbone interact. energy: -0.001 local terms energy: -142.629368 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -578.568977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.568977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.793627 (E_RNA) where: Base-Base interactions energy: -421.722 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.010 local terms energy: -157.061662 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -553.238279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.238279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.464292 (E_RNA) where: Base-Base interactions energy: -409.584 where: short stacking energy: -157.170 Base-Backbone interact. energy: -0.007 local terms energy: -143.873717 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -48.580 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: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -474.317006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.317006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.078588 (E_RNA) where: Base-Base interactions energy: -364.144 where: short stacking energy: -143.730 Base-Backbone interact. energy: -1.265 local terms energy: -114.669038 where: bonds (distance) C4'-P energy: -11.158 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -613.271268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.271268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.376967 (E_RNA) where: Base-Base interactions energy: -449.917 where: short stacking energy: -175.975 Base-Backbone interact. energy: -0.041 local terms energy: -163.418766 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -49.384 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: 409 Temperature: 0.950000 Total energy: -599.311918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.311918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.649614 (E_RNA) where: Base-Base interactions energy: -431.721 where: short stacking energy: -170.920 Base-Backbone interact. energy: -0.000 local terms energy: -167.928164 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -51.276 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: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -594.004702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.004702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.544862 (E_RNA) where: Base-Base interactions energy: -437.512 where: short stacking energy: -173.988 Base-Backbone interact. energy: -0.005 local terms energy: -157.614370 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -598.033199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.033199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.381537 (E_RNA) where: Base-Base interactions energy: -436.171 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.003 local terms energy: -162.207478 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -590.267960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.267960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.758711 (E_RNA) where: Base-Base interactions energy: -429.338 where: short stacking energy: -171.129 Base-Backbone interact. energy: -0.005 local terms energy: -162.596616 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -563.000985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.000985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.547181 (E_RNA) where: Base-Base interactions energy: -421.822 where: short stacking energy: -163.004 Base-Backbone interact. energy: -0.037 local terms energy: -142.217547 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -570.624629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.624629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.197148 (E_RNA) where: Base-Base interactions energy: -409.084 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.157 local terms energy: -161.956293 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -564.241663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.241663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.031728 (E_RNA) where: Base-Base interactions energy: -421.366 where: short stacking energy: -156.658 Base-Backbone interact. energy: -0.005 local terms energy: -143.660586 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -551.761650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.761650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.180284 (E_RNA) where: Base-Base interactions energy: -414.844 where: short stacking energy: -157.328 Base-Backbone interact. energy: -0.174 local terms energy: -137.162027 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -460.699960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.699960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.814638 (E_RNA) where: Base-Base interactions energy: -336.818 where: short stacking energy: -128.730 Base-Backbone interact. energy: -0.841 local terms energy: -126.155518 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 3.115 (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: 410 Temperature: 0.900000 Total energy: -611.200136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.200136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.472165 (E_RNA) where: Base-Base interactions energy: -447.090 where: short stacking energy: -174.554 Base-Backbone interact. energy: -0.293 local terms energy: -164.088340 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -605.840159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.840159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.025266 (E_RNA) where: Base-Base interactions energy: -435.949 where: short stacking energy: -172.577 Base-Backbone interact. energy: -0.123 local terms energy: -169.953459 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -595.692029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.692029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.860786 (E_RNA) where: Base-Base interactions energy: -433.633 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.003 local terms energy: -162.224946 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -52.167 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: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -590.801870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.801870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.911431 (E_RNA) where: Base-Base interactions energy: -435.922 where: short stacking energy: -171.399 Base-Backbone interact. energy: -0.004 local terms energy: -155.514401 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -584.174614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.174614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.383139 (E_RNA) where: Base-Base interactions energy: -435.162 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.002 local terms energy: -149.219167 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -560.966719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.966719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.362310 (E_RNA) where: Base-Base interactions energy: -418.757 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.643 local terms energy: -144.510735 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.548 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -567.520752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.520752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.918581 (E_RNA) where: Base-Base interactions energy: -417.535 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.042 local terms energy: -150.341243 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -45.283 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: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -554.203046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.203046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.657046 (E_RNA) where: Base-Base interactions energy: -413.779 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.002 local terms energy: -140.876663 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -546.913501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.913501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.489572 (E_RNA) where: Base-Base interactions energy: -414.253 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.002 local terms energy: -133.234777 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -47.457 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: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -462.749378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.749378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.379658 (E_RNA) where: Base-Base interactions energy: -340.652 where: short stacking energy: -123.762 Base-Backbone interact. energy: -0.884 local terms energy: -121.843971 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -37.004 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: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -603.097866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.097866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.224289 (E_RNA) where: Base-Base interactions energy: -446.892 where: short stacking energy: -174.748 Base-Backbone interact. energy: -0.008 local terms energy: -156.324588 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.352 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: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -612.804701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.804701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.887569 (E_RNA) where: Base-Base interactions energy: -445.691 where: short stacking energy: -172.603 Base-Backbone interact. energy: -0.002 local terms energy: -167.194762 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -598.320379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.320379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.547501 (E_RNA) where: Base-Base interactions energy: -432.535 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.002 local terms energy: -166.011154 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -589.964170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.964170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.226684 (E_RNA) where: Base-Base interactions energy: -431.891 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.041 local terms energy: -158.294570 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -51.802 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: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -583.008828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.008828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.055883 (E_RNA) where: Base-Base interactions energy: -438.535 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.169 local terms energy: -144.351730 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -578.063627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.063627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.215415 (E_RNA) where: Base-Base interactions energy: -424.520 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.000 local terms energy: -153.694768 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -557.480627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.480627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.810868 (E_RNA) where: Base-Base interactions energy: -417.223 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.026 local terms energy: -140.561694 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -559.237513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.237513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.910913 (E_RNA) where: Base-Base interactions energy: -420.616 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.001 local terms energy: -139.294816 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -553.123059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.123059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.455012 (E_RNA) where: Base-Base interactions energy: -404.787 where: short stacking energy: -157.586 Base-Backbone interact. energy: -0.001 local terms energy: -148.667066 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -502.107584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.107584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.297196 (E_RNA) where: Base-Base interactions energy: -383.291 where: short stacking energy: -144.496 Base-Backbone interact. energy: 2.052 local terms energy: -121.057744 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -38.681 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: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -617.330747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.330747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.653488 (E_RNA) where: Base-Base interactions energy: -450.213 where: short stacking energy: -177.629 Base-Backbone interact. energy: -0.000 local terms energy: -167.440491 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -611.170046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.170046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.322204 (E_RNA) where: Base-Base interactions energy: -445.888 where: short stacking energy: -173.894 Base-Backbone interact. energy: -0.002 local terms energy: -165.432355 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -52.679 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: 412 Temperature: 1.000000 Total energy: -588.541516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.541516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.635419 (E_RNA) where: Base-Base interactions energy: -437.291 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.018 local terms energy: -151.326579 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -579.323552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.323552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.959662 (E_RNA) where: Base-Base interactions energy: -426.519 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.170 local terms energy: -154.053472 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -585.185035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.185035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.346595 (E_RNA) where: Base-Base interactions energy: -434.994 where: short stacking energy: -172.352 Base-Backbone interact. energy: -0.001 local terms energy: -150.352012 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -579.682615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.682615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.888253 (E_RNA) where: Base-Base interactions energy: -432.375 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.338 local terms energy: -147.174928 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -47.956 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: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -572.270821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.270821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.462129 (E_RNA) where: Base-Base interactions energy: -425.086 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.123 local terms energy: -147.252760 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -553.610532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.610532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.108053 (E_RNA) where: Base-Base interactions energy: -401.671 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.001 local terms energy: -152.436174 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -49.134 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: 412 Temperature: 1.300000 Total energy: -561.938935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.938935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.571661 (E_RNA) where: Base-Base interactions energy: -413.689 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.001 local terms energy: -148.882481 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -500.392110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.392110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.105762 (E_RNA) where: Base-Base interactions energy: -374.236 where: short stacking energy: -149.280 Base-Backbone interact. energy: 2.530 local terms energy: -131.399392 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 2.714 (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: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -612.255402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.255402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.334511 (E_RNA) where: Base-Base interactions energy: -443.993 where: short stacking energy: -172.980 Base-Backbone interact. energy: -0.001 local terms energy: -169.394973 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -607.936979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.936979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.472532 (E_RNA) where: Base-Base interactions energy: -439.242 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.001 local terms energy: -169.229552 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -596.730098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.730098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.947102 (E_RNA) where: Base-Base interactions energy: -442.243 where: short stacking energy: -172.816 Base-Backbone interact. energy: -0.000 local terms energy: -154.704116 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -50.079 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: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -605.938829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.938829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.285734 (E_RNA) where: Base-Base interactions energy: -439.639 where: short stacking energy: -171.673 Base-Backbone interact. energy: -0.000 local terms energy: -166.646556 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -576.217109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.217109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.633006 (E_RNA) where: Base-Base interactions energy: -431.684 where: short stacking energy: -169.617 Base-Backbone interact. energy: -0.060 local terms energy: -145.277065 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -571.307663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.307663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.442150 (E_RNA) where: Base-Base interactions energy: -417.353 where: short stacking energy: -156.719 Base-Backbone interact. energy: -0.002 local terms energy: -154.086675 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -48.033 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: 413 Temperature: 1.200000 Total energy: -569.408554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.408554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.143388 (E_RNA) where: Base-Base interactions energy: -425.014 where: short stacking energy: -161.714 Base-Backbone interact. energy: -0.528 local terms energy: -144.601691 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -561.960613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.960613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.467581 (E_RNA) where: Base-Base interactions energy: -413.900 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.001 local terms energy: -148.566123 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -565.886083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.886083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.499127 (E_RNA) where: Base-Base interactions energy: -425.261 where: short stacking energy: -163.237 Base-Backbone interact. energy: -0.125 local terms energy: -141.112549 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -47.316 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: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -515.789080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.789080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.738751 (E_RNA) where: Base-Base interactions energy: -385.430 where: short stacking energy: -136.948 Base-Backbone interact. energy: 0.407 local terms energy: -131.715778 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -616.859671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.859671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.076287 (E_RNA) where: Base-Base interactions energy: -447.924 where: short stacking energy: -176.377 Base-Backbone interact. energy: -0.003 local terms energy: -169.149574 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -609.255830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.255830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.504748 (E_RNA) where: Base-Base interactions energy: -444.280 where: short stacking energy: -174.737 Base-Backbone interact. energy: -0.001 local terms energy: -165.223811 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -601.770642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.770642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.041811 (E_RNA) where: Base-Base interactions energy: -443.683 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.000 local terms energy: -158.358334 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -595.348554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.348554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.554396 (E_RNA) where: Base-Base interactions energy: -429.610 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.041 local terms energy: -165.903333 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -588.076054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.076054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.220451 (E_RNA) where: Base-Base interactions energy: -433.051 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.576 local terms energy: -156.185891 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -577.448986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.448986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.700504 (E_RNA) where: Base-Base interactions energy: -424.131 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.043 local terms energy: -153.526188 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -566.630329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.630329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.133247 (E_RNA) where: Base-Base interactions energy: -413.627 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.000 local terms energy: -153.505550 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -569.351116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.351116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.478632 (E_RNA) where: Base-Base interactions energy: -421.812 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.003 local terms energy: -147.664136 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -50.204 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: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -559.423467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.423467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.666966 (E_RNA) where: Base-Base interactions energy: -423.710 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.005 local terms energy: -135.951862 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -482.944106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.944106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.381678 (E_RNA) where: Base-Base interactions energy: -374.549 where: short stacking energy: -141.050 Base-Backbone interact. energy: 2.305 local terms energy: -115.137679 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 4.438 (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: 415 Temperature: 0.900000 Total energy: -609.177818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.177818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.587756 (E_RNA) where: Base-Base interactions energy: -438.981 where: short stacking energy: -173.285 Base-Backbone interact. energy: -0.772 local terms energy: -169.834412 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -52.479 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -600.054089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.054089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.241424 (E_RNA) where: Base-Base interactions energy: -441.720 where: short stacking energy: -171.141 Base-Backbone interact. energy: -0.001 local terms energy: -158.520843 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -50.641 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: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -606.612428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.612428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.721893 (E_RNA) where: Base-Base interactions energy: -443.036 where: short stacking energy: -170.581 Base-Backbone interact. energy: -0.010 local terms energy: -163.676185 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -583.718360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.718360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.218762 (E_RNA) where: Base-Base interactions energy: -428.548 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.000 local terms energy: -155.670087 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -584.787061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.787061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.094257 (E_RNA) where: Base-Base interactions energy: -430.063 where: short stacking energy: -164.730 Base-Backbone interact. energy: -0.005 local terms energy: -155.120168 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -573.790736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.790736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.119821 (E_RNA) where: Base-Base interactions energy: -429.575 where: short stacking energy: -167.959 Base-Backbone interact. energy: -0.009 local terms energy: -144.536470 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -573.002880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.002880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.275294 (E_RNA) where: Base-Base interactions energy: -416.591 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.010 local terms energy: -156.674603 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -573.026278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.026278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.348452 (E_RNA) where: Base-Base interactions energy: -417.999 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.004 local terms energy: -155.345572 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -552.639022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.639022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.982793 (E_RNA) where: Base-Base interactions energy: -406.637 where: short stacking energy: -157.627 Base-Backbone interact. energy: -0.016 local terms energy: -146.329998 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -487.037895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.037895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.731596 (E_RNA) where: Base-Base interactions energy: -371.152 where: short stacking energy: -140.381 Base-Backbone interact. energy: 0.602 local terms energy: -120.181708 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -608.387851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.387851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.464706 (E_RNA) where: Base-Base interactions energy: -446.354 where: short stacking energy: -174.574 Base-Backbone interact. energy: -0.007 local terms energy: -162.104076 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -600.588823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.588823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.938855 (E_RNA) where: Base-Base interactions energy: -440.519 where: short stacking energy: -176.826 Base-Backbone interact. energy: -0.075 local terms energy: -160.344537 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -49.951 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: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -602.296771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.296771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.398824 (E_RNA) where: Base-Base interactions energy: -434.552 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.250 local terms energy: -167.597356 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -578.184011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.184011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.402754 (E_RNA) where: Base-Base interactions energy: -430.252 where: short stacking energy: -165.810 Base-Backbone interact. energy: 0.467 local terms energy: -148.617530 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -590.137809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.137809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.344153 (E_RNA) where: Base-Base interactions energy: -435.884 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.007 local terms energy: -154.452722 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -589.648397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.648397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.896186 (E_RNA) where: Base-Base interactions energy: -424.403 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.003 local terms energy: -165.490729 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -48.938 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: 416 Temperature: 1.200000 Total energy: -567.016246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.016246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.114501 (E_RNA) where: Base-Base interactions energy: -415.615 where: short stacking energy: -157.102 Base-Backbone interact. energy: 2.176 local terms energy: -153.675853 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -570.116161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.116161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.981759 (E_RNA) where: Base-Base interactions energy: -414.924 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.004 local terms energy: -156.053590 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -553.443214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.443214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.195564 (E_RNA) where: Base-Base interactions energy: -419.669 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.293 local terms energy: -134.233390 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -485.263256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.263256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.677926 (E_RNA) where: Base-Base interactions energy: -347.898 where: short stacking energy: -123.961 Base-Backbone interact. energy: -0.584 local terms energy: -140.195419 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 3.415 (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: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -601.367814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.367814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.662151 (E_RNA) where: Base-Base interactions energy: -441.635 where: short stacking energy: -171.646 Base-Backbone interact. energy: -0.063 local terms energy: -159.963828 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -600.594878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.594878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.755127 (E_RNA) where: Base-Base interactions energy: -438.959 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.001 local terms energy: -161.794425 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -598.692612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.692612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.970315 (E_RNA) where: Base-Base interactions energy: -436.300 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.047 local terms energy: -162.623075 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -52.462 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: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -591.414813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.414813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.665962 (E_RNA) where: Base-Base interactions energy: -423.666 where: short stacking energy: -160.467 Base-Backbone interact. energy: -0.001 local terms energy: -167.999214 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -51.503 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: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -578.266771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.266771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.658566 (E_RNA) where: Base-Base interactions energy: -425.502 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.006 local terms energy: -153.149687 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -49.802 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: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -577.415726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.415726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.530661 (E_RNA) where: Base-Base interactions energy: -424.820 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.004 local terms energy: -152.706560 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -571.408227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.408227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.674186 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -160.409 Base-Backbone interact. energy: -0.017 local terms energy: -155.163708 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -564.876681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.876681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.230015 (E_RNA) where: Base-Base interactions energy: -418.442 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.005 local terms energy: -146.782977 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -538.979805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.979805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.373026 (E_RNA) where: Base-Base interactions energy: -403.221 where: short stacking energy: -154.663 Base-Backbone interact. energy: -0.042 local terms energy: -136.110281 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -49.562 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: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -475.090437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.090437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.063688 (E_RNA) where: Base-Base interactions energy: -352.093 where: short stacking energy: -129.001 Base-Backbone interact. energy: 3.260 local terms energy: -129.230443 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -606.062504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.062504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.550689 (E_RNA) where: Base-Base interactions energy: -437.052 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.005 local terms energy: -169.493964 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -600.199381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.199381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.328085 (E_RNA) where: Base-Base interactions energy: -437.427 where: short stacking energy: -172.324 Base-Backbone interact. energy: -0.001 local terms energy: -162.900089 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -601.305225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.305225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.421079 (E_RNA) where: Base-Base interactions energy: -444.499 where: short stacking energy: -175.676 Base-Backbone interact. energy: -0.001 local terms energy: -156.920395 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -590.236322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.236322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.503150 (E_RNA) where: Base-Base interactions energy: -432.646 where: short stacking energy: -168.096 Base-Backbone interact. energy: -0.009 local terms energy: -158.757500 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -581.797669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.797669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.269785 (E_RNA) where: Base-Base interactions energy: -440.574 where: short stacking energy: -172.796 Base-Backbone interact. energy: -0.001 local terms energy: -141.695029 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -572.009983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.009983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.469036 (E_RNA) where: Base-Base interactions energy: -415.584 where: short stacking energy: -153.949 Base-Backbone interact. energy: -0.011 local terms energy: -156.874287 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -558.417090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.417090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.827432 (E_RNA) where: Base-Base interactions energy: -422.237 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.004 local terms energy: -136.586032 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -46.232 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: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -566.297796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.297796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.710394 (E_RNA) where: Base-Base interactions energy: -434.820 where: short stacking energy: -168.199 Base-Backbone interact. energy: -0.787 local terms energy: -131.428513 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -535.957724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.957724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.290724 (E_RNA) where: Base-Base interactions energy: -409.931 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.008 local terms energy: -126.351641 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -471.875429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.875429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.621332 (E_RNA) where: Base-Base interactions energy: -341.777 where: short stacking energy: -130.464 Base-Backbone interact. energy: -0.473 local terms energy: -132.371567 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -39.027 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: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -608.603962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.603962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.947971 (E_RNA) where: Base-Base interactions energy: -443.517 where: short stacking energy: -172.065 Base-Backbone interact. energy: -0.004 local terms energy: -165.427688 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -52.579 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -604.845748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.845748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.004496 (E_RNA) where: Base-Base interactions energy: -440.336 where: short stacking energy: -170.647 Base-Backbone interact. energy: -0.000 local terms energy: -164.668443 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -602.278863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.278863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.525144 (E_RNA) where: Base-Base interactions energy: -439.749 where: short stacking energy: -176.557 Base-Backbone interact. energy: -0.004 local terms energy: -162.772368 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -592.572518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.572518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.081077 (E_RNA) where: Base-Base interactions energy: -431.712 where: short stacking energy: -165.250 Base-Backbone interact. energy: -0.007 local terms energy: -161.362096 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -580.210747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.210747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.593340 (E_RNA) where: Base-Base interactions energy: -438.472 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.002 local terms energy: -142.189481 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -568.872677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.872677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.279001 (E_RNA) where: Base-Base interactions energy: -422.467 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.692 local terms energy: -146.674483 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -561.204283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.204283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.459233 (E_RNA) where: Base-Base interactions energy: -412.486 where: short stacking energy: -156.612 Base-Backbone interact. energy: -0.239 local terms energy: -148.733767 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -48.102 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: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -554.481416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.481416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.042804 (E_RNA) where: Base-Base interactions energy: -411.677 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.022 local terms energy: -143.343664 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -46.051 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: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -556.385955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.385955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.794337 (E_RNA) where: Base-Base interactions energy: -416.817 where: short stacking energy: -158.578 Base-Backbone interact. energy: -0.140 local terms energy: -139.837631 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -473.042649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.042649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.789483 (E_RNA) where: Base-Base interactions energy: -354.884 where: short stacking energy: -131.845 Base-Backbone interact. energy: -0.033 local terms energy: -118.872467 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -36.669 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: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -606.882451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.882451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.184827 (E_RNA) where: Base-Base interactions energy: -437.005 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.001 local terms energy: -170.178913 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -604.388654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.388654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.575086 (E_RNA) where: Base-Base interactions energy: -438.906 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.000 local terms energy: -165.669144 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.269 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: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -592.623188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.623188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.713252 (E_RNA) where: Base-Base interactions energy: -434.010 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.042 local terms energy: -158.661377 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -584.944752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.944752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.149664 (E_RNA) where: Base-Base interactions energy: -428.744 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.002 local terms energy: -156.403367 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -47.441 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: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -570.946466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.946466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.196553 (E_RNA) where: Base-Base interactions energy: -414.672 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.316 local terms energy: -156.514512 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -571.566509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.566509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.917189 (E_RNA) where: Base-Base interactions energy: -421.973 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.122 local terms energy: -150.798438 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -569.333745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.333745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.623182 (E_RNA) where: Base-Base interactions energy: -427.011 where: short stacking energy: -161.578 Base-Backbone interact. energy: 0.905 local terms energy: -143.517777 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -49.445 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: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -556.296424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.296424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.545441 (E_RNA) where: Base-Base interactions energy: -413.453 where: short stacking energy: -156.180 Base-Backbone interact. energy: -0.001 local terms energy: -143.090964 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -548.685974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.685974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.570116 (E_RNA) where: Base-Base interactions energy: -415.006 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.001 local terms energy: -138.604247 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -506.433239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.433239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.463498 (E_RNA) where: Base-Base interactions energy: -370.840 where: short stacking energy: -146.688 Base-Backbone interact. energy: 0.101 local terms energy: -137.723998 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -612.169100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.169100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.405084 (E_RNA) where: Base-Base interactions energy: -447.435 where: short stacking energy: -176.696 Base-Backbone interact. energy: -0.165 local terms energy: -164.805259 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -50.649 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: 421 Temperature: 0.950000 Total energy: -615.610856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.610856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.721372 (E_RNA) where: Base-Base interactions energy: -451.752 where: short stacking energy: -174.670 Base-Backbone interact. energy: -0.001 local terms energy: -163.968822 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -50.977 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: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -601.646389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.646389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.862468 (E_RNA) where: Base-Base interactions energy: -434.383 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.001 local terms energy: -167.478553 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -594.908722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.908722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.192439 (E_RNA) where: Base-Base interactions energy: -433.712 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.493 local terms energy: -160.987308 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -586.069017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.069017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.271223 (E_RNA) where: Base-Base interactions energy: -431.283 where: short stacking energy: -168.062 Base-Backbone interact. energy: -0.002 local terms energy: -154.986214 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -49.758 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: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -569.501976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.501976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.068538 (E_RNA) where: Base-Base interactions energy: -414.635 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.214 local terms energy: -155.219468 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -50.492 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: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -558.948720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.948720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.381442 (E_RNA) where: Base-Base interactions energy: -403.367 where: short stacking energy: -151.023 Base-Backbone interact. energy: -0.009 local terms energy: -156.012125 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -563.884326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.884326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.259071 (E_RNA) where: Base-Base interactions energy: -417.541 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.001 local terms energy: -146.717630 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -48.783 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: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -551.908550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.908550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.270574 (E_RNA) where: Base-Base interactions energy: -408.428 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.006 local terms energy: -143.835764 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -503.626265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.626265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.137632 (E_RNA) where: Base-Base interactions energy: -371.426 where: short stacking energy: -139.728 Base-Backbone interact. energy: 2.494 local terms energy: -137.206263 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -610.628387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.628387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.099095 (E_RNA) where: Base-Base interactions energy: -436.355 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.001 local terms energy: -174.742994 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -603.046847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.046847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.254611 (E_RNA) where: Base-Base interactions energy: -436.731 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.001 local terms energy: -166.522558 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -599.667136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.667136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.017461 (E_RNA) where: Base-Base interactions energy: -440.304 where: short stacking energy: -170.251 Base-Backbone interact. energy: -0.000 local terms energy: -159.712784 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -603.087545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.087545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.265807 (E_RNA) where: Base-Base interactions energy: -439.126 where: short stacking energy: -172.188 Base-Backbone interact. energy: -0.006 local terms energy: -164.133973 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -52.420 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: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -572.871119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.871119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.469274 (E_RNA) where: Base-Base interactions energy: -417.688 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.001 local terms energy: -155.780948 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -573.839927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.839927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.105417 (E_RNA) where: Base-Base interactions energy: -425.684 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.096 local terms energy: -148.325214 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -570.893028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.893028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.448399 (E_RNA) where: Base-Base interactions energy: -422.588 where: short stacking energy: -156.715 Base-Backbone interact. energy: -0.501 local terms energy: -148.359300 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -552.219082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.219082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.595535 (E_RNA) where: Base-Base interactions energy: -415.399 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.455 local terms energy: -138.729300 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -549.822081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.822081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.474914 (E_RNA) where: Base-Base interactions energy: -408.898 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.239 local terms energy: -141.338286 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -482.840512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.840512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.450380 (E_RNA) where: Base-Base interactions energy: -364.208 where: short stacking energy: -133.980 Base-Backbone interact. energy: 0.508 local terms energy: -119.750736 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -37.466 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: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -607.700982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.700982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.847452 (E_RNA) where: Base-Base interactions energy: -440.034 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.003 local terms energy: -167.809880 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -598.586100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.586100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.065519 (E_RNA) where: Base-Base interactions energy: -447.004 where: short stacking energy: -172.521 Base-Backbone interact. energy: -0.001 local terms energy: -152.060462 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -47.517 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: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -599.816070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.816070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.087975 (E_RNA) where: Base-Base interactions energy: -436.687 where: short stacking energy: -170.881 Base-Backbone interact. energy: -0.005 local terms energy: -163.395611 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -51.881 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: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -601.244221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.244221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.422483 (E_RNA) where: Base-Base interactions energy: -437.283 where: short stacking energy: -170.917 Base-Backbone interact. energy: -0.006 local terms energy: -164.133973 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -52.420 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: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -571.962831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.962831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.252312 (E_RNA) where: Base-Base interactions energy: -428.677 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.281 local terms energy: -143.294198 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -587.015208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.015208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.359414 (E_RNA) where: Base-Base interactions energy: -432.952 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.001 local terms energy: -154.976946 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -570.800199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.800199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.958430 (E_RNA) where: Base-Base interactions energy: -426.662 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.077 local terms energy: -144.218973 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -49.534 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: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -556.510474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.510474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.817955 (E_RNA) where: Base-Base interactions energy: -412.649 where: short stacking energy: -153.605 Base-Backbone interact. energy: -0.048 local terms energy: -145.154348 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -547.565169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.565169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.898656 (E_RNA) where: Base-Base interactions energy: -415.874 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.001 local terms energy: -132.313878 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -480.318219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.318219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.329540 (E_RNA) where: Base-Base interactions energy: -371.783 where: short stacking energy: -137.181 Base-Backbone interact. energy: 4.955 local terms energy: -118.501383 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -608.935377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.935377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.042842 (E_RNA) where: Base-Base interactions energy: -444.722 where: short stacking energy: -175.799 Base-Backbone interact. energy: -0.078 local terms energy: -164.243183 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -50.760 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: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -596.403881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.403881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.726123 (E_RNA) where: Base-Base interactions energy: -429.018 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.001 local terms energy: -167.706729 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -598.952325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.952325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.153850 (E_RNA) where: Base-Base interactions energy: -440.077 where: short stacking energy: -172.180 Base-Backbone interact. energy: -0.044 local terms energy: -159.033110 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -586.321741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.321741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.014245 (E_RNA) where: Base-Base interactions energy: -424.198 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.002 local terms energy: -162.814986 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -48.542 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: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -584.403698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.403698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.817125 (E_RNA) where: Base-Base interactions energy: -434.101 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.001 local terms energy: -151.348027 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -587.791401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.791401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.056940 (E_RNA) where: Base-Base interactions energy: -433.525 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.006 local terms energy: -154.526499 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -51.636 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: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -564.466319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.466319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.025915 (E_RNA) where: Base-Base interactions energy: -420.819 where: short stacking energy: -167.773 Base-Backbone interact. energy: -0.170 local terms energy: -144.036812 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -49.331 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: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -562.973968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.973968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.377556 (E_RNA) where: Base-Base interactions energy: -419.033 where: short stacking energy: -157.765 Base-Backbone interact. energy: 0.125 local terms energy: -144.588602 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -499.475226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.475226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.559509 (E_RNA) where: Base-Base interactions energy: -366.174 where: short stacking energy: -139.350 Base-Backbone interact. energy: -2.252 local terms energy: -135.507744 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.375 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -547.292674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.292674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.058688 (E_RNA) where: Base-Base interactions energy: -424.805 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.034 local terms energy: -123.777582 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -612.833226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.833226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.908467 (E_RNA) where: Base-Base interactions energy: -452.668 where: short stacking energy: -176.026 Base-Backbone interact. energy: -0.321 local terms energy: -159.919799 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -52.678 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: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -608.334733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.334733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.407353 (E_RNA) where: Base-Base interactions energy: -449.838 where: short stacking energy: -181.433 Base-Backbone interact. energy: -0.292 local terms energy: -158.278103 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -596.518940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.518940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.915999 (E_RNA) where: Base-Base interactions energy: -446.346 where: short stacking energy: -174.724 Base-Backbone interact. energy: -0.003 local terms energy: -150.898508 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.397 (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: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -586.320739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.320739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.886267 (E_RNA) where: Base-Base interactions energy: -439.959 where: short stacking energy: -173.997 Base-Backbone interact. energy: -0.049 local terms energy: -146.883686 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -595.004510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.004510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.307549 (E_RNA) where: Base-Base interactions energy: -431.302 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.239 local terms energy: -163.766639 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -52.481 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: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -580.748456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.748456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.808047 (E_RNA) where: Base-Base interactions energy: -430.113 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.004 local terms energy: -150.691386 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -575.904550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.904550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.166717 (E_RNA) where: Base-Base interactions energy: -420.680 where: short stacking energy: -164.828 Base-Backbone interact. energy: -0.292 local terms energy: -155.194671 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -46.965 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: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -512.317130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.317130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.223596 (E_RNA) where: Base-Base interactions energy: -381.822 where: short stacking energy: -143.362 Base-Backbone interact. energy: -0.443 local terms energy: -134.979833 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -551.502944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.502944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.759895 (E_RNA) where: Base-Base interactions energy: -401.769 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.001 local terms energy: -149.990315 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -544.286743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.286743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.512024 (E_RNA) where: Base-Base interactions energy: -404.496 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.085 local terms energy: -140.543490 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -611.602517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.602517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.758640 (E_RNA) where: Base-Base interactions energy: -442.218 where: short stacking energy: -170.042 Base-Backbone interact. energy: -0.575 local terms energy: -168.964943 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -604.264050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.264050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.533179 (E_RNA) where: Base-Base interactions energy: -441.951 where: short stacking energy: -172.569 Base-Backbone interact. energy: -0.001 local terms energy: -162.581418 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -604.920374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.920374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.061303 (E_RNA) where: Base-Base interactions energy: -438.001 where: short stacking energy: -170.699 Base-Backbone interact. energy: -0.242 local terms energy: -166.868395 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -587.477941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.477941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.760999 (E_RNA) where: Base-Base interactions energy: -444.567 where: short stacking energy: -177.829 Base-Backbone interact. energy: -0.171 local terms energy: -143.022592 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -578.248254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.248254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.521439 (E_RNA) where: Base-Base interactions energy: -428.119 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.002 local terms energy: -150.400609 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -47.851 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: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -580.425609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.425609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.773661 (E_RNA) where: Base-Base interactions energy: -418.459 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.002 local terms energy: -162.312421 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -563.831944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.831944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.282393 (E_RNA) where: Base-Base interactions energy: -415.673 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.032 local terms energy: -148.577949 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -525.557164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.557164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.787771 (E_RNA) where: Base-Base interactions energy: -393.113 where: short stacking energy: -145.861 Base-Backbone interact. energy: 0.286 local terms energy: -132.960080 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -555.967338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.967338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.461591 (E_RNA) where: Base-Base interactions energy: -411.901 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.366 local terms energy: -145.937121 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -550.329832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.329832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.502025 (E_RNA) where: Base-Base interactions energy: -405.464 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.001 local terms energy: -145.037777 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -47.323 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: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -606.662352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.662352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.896486 (E_RNA) where: Base-Base interactions energy: -447.494 where: short stacking energy: -171.344 Base-Backbone interact. energy: -0.001 local terms energy: -159.402233 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -602.476932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.476932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.632676 (E_RNA) where: Base-Base interactions energy: -443.030 where: short stacking energy: -171.839 Base-Backbone interact. energy: -0.005 local terms energy: -160.533037 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -597.092187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.092187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.318400 (E_RNA) where: Base-Base interactions energy: -440.496 where: short stacking energy: -171.598 Base-Backbone interact. energy: -0.002 local terms energy: -156.861332 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.226 (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: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -587.084315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.084315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.418391 (E_RNA) where: Base-Base interactions energy: -429.936 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.005 local terms energy: -157.477682 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -587.232018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.232018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.268088 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.005 local terms energy: -160.398665 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -49.597 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: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -576.846010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.846010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.086601 (E_RNA) where: Base-Base interactions energy: -422.134 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.041 local terms energy: -154.911167 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -567.714799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.714799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.093918 (E_RNA) where: Base-Base interactions energy: -417.706 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.007 local terms energy: -150.380895 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -565.208337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.208337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.866723 (E_RNA) where: Base-Base interactions energy: -416.372 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.049 local terms energy: -150.582419 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -514.831396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.831396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.055804 (E_RNA) where: Base-Base interactions energy: -374.580 where: short stacking energy: -134.399 Base-Backbone interact. energy: -0.533 local terms energy: -140.943600 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -551.918233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.918233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.314439 (E_RNA) where: Base-Base interactions energy: -412.712 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.004 local terms energy: -141.651466 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -611.370289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.370289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.483969 (E_RNA) where: Base-Base interactions energy: -441.766 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.001 local terms energy: -169.935787 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -604.135496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.135496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.242843 (E_RNA) where: Base-Base interactions energy: -442.795 where: short stacking energy: -173.210 Base-Backbone interact. energy: -0.001 local terms energy: -162.561681 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -597.303876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.303876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.593293 (E_RNA) where: Base-Base interactions energy: -431.823 where: short stacking energy: -166.742 Base-Backbone interact. energy: -0.000 local terms energy: -166.204341 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.289 (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: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -589.121040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.121040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.332771 (E_RNA) where: Base-Base interactions energy: -438.427 where: short stacking energy: -173.279 Base-Backbone interact. energy: -0.001 local terms energy: -150.905180 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -588.937493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.937493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.102213 (E_RNA) where: Base-Base interactions energy: -441.072 where: short stacking energy: -172.029 Base-Backbone interact. energy: -0.002 local terms energy: -148.028902 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -576.660752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.660752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.858783 (E_RNA) where: Base-Base interactions energy: -428.800 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.001 local terms energy: -149.026365 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -568.098084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.098084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.658689 (E_RNA) where: Base-Base interactions energy: -416.261 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.608 local terms energy: -151.788943 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -47.832 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: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -563.229867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.229867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.019351 (E_RNA) where: Base-Base interactions energy: -417.413 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.001 local terms energy: -146.605677 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -552.923410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.923410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.060107 (E_RNA) where: Base-Base interactions energy: -412.683 where: short stacking energy: -155.124 Base-Backbone interact. energy: -0.005 local terms energy: -140.371841 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -498.480913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.480913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.643342 (E_RNA) where: Base-Base interactions energy: -365.881 where: short stacking energy: -140.292 Base-Backbone interact. energy: 0.783 local terms energy: -135.545848 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -612.158308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.158308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.506139 (E_RNA) where: Base-Base interactions energy: -438.605 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.001 local terms energy: -173.899785 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -51.730 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: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -603.716156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.716156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.096685 (E_RNA) where: Base-Base interactions energy: -442.488 where: short stacking energy: -174.755 Base-Backbone interact. energy: -0.601 local terms energy: -161.818562 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -595.142363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.142363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.501800 (E_RNA) where: Base-Base interactions energy: -435.760 where: short stacking energy: -174.391 Base-Backbone interact. energy: -0.239 local terms energy: -160.146061 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -595.449223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.449223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.884731 (E_RNA) where: Base-Base interactions energy: -429.084 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.003 local terms energy: -166.797002 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -585.710687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.710687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.998314 (E_RNA) where: Base-Base interactions energy: -428.745 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.001 local terms energy: -157.251950 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -577.648059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.648059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.164083 (E_RNA) where: Base-Base interactions energy: -430.449 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.005 local terms energy: -147.739695 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -561.849833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.849833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.256584 (E_RNA) where: Base-Base interactions energy: -413.280 where: short stacking energy: -154.866 Base-Backbone interact. energy: -0.001 local terms energy: -148.975564 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -573.907772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.907772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.187665 (E_RNA) where: Base-Base interactions energy: -426.653 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.000 local terms energy: -147.534353 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -557.737130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.737130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.140134 (E_RNA) where: Base-Base interactions energy: -406.312 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.016 local terms energy: -152.271253 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -485.494263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.494263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.130631 (E_RNA) where: Base-Base interactions energy: -377.374 where: short stacking energy: -136.702 Base-Backbone interact. energy: 5.150 local terms energy: -113.906711 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -38.934 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: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -604.059249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.059249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.420501 (E_RNA) where: Base-Base interactions energy: -438.531 where: short stacking energy: -172.136 Base-Backbone interact. energy: -0.005 local terms energy: -165.886062 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -607.544100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.544100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.696054 (E_RNA) where: Base-Base interactions energy: -446.445 where: short stacking energy: -172.564 Base-Backbone interact. energy: -0.003 local terms energy: -161.247901 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -51.047 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: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -604.675813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.675813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.730169 (E_RNA) where: Base-Base interactions energy: -440.888 where: short stacking energy: -171.168 Base-Backbone interact. energy: -0.001 local terms energy: -163.840816 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -51.415 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: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -587.349328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.349328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.513861 (E_RNA) where: Base-Base interactions energy: -428.999 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.415 local terms energy: -158.100195 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -582.131712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.131712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.274405 (E_RNA) where: Base-Base interactions energy: -429.300 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.156 local terms energy: -153.180888 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -586.923723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.923723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.076100 (E_RNA) where: Base-Base interactions energy: -435.310 where: short stacking energy: -171.314 Base-Backbone interact. energy: -0.001 local terms energy: -151.765783 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -51.956 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: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -574.416291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.416291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.067593 (E_RNA) where: Base-Base interactions energy: -422.569 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.002 local terms energy: -152.495875 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -547.391817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.391817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.702078 (E_RNA) where: Base-Base interactions energy: -414.365 where: short stacking energy: -159.388 Base-Backbone interact. energy: -0.002 local terms energy: -133.334359 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -43.468 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: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -554.340599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.340599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.613887 (E_RNA) where: Base-Base interactions energy: -408.055 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.002 local terms energy: -147.552789 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -490.179447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.179447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.905126 (E_RNA) where: Base-Base interactions energy: -370.463 where: short stacking energy: -134.816 Base-Backbone interact. energy: -0.338 local terms energy: -120.104340 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -608.764095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.764095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.975012 (E_RNA) where: Base-Base interactions energy: -444.312 where: short stacking energy: -173.566 Base-Backbone interact. energy: -0.005 local terms energy: -164.657242 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -50.118 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: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -608.710260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.710260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.940335 (E_RNA) where: Base-Base interactions energy: -449.757 where: short stacking energy: -176.533 Base-Backbone interact. energy: -0.001 local terms energy: -160.116719 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -597.641767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.641767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.997479 (E_RNA) where: Base-Base interactions energy: -435.806 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.000 local terms energy: -162.641579 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -594.283443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.283443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.696293 (E_RNA) where: Base-Base interactions energy: -434.952 where: short stacking energy: -170.586 Base-Backbone interact. energy: -0.003 local terms energy: -159.988587 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -576.354218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.354218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.544050 (E_RNA) where: Base-Base interactions energy: -429.663 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.241 local terms energy: -146.639471 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -580.186944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.186944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.613457 (E_RNA) where: Base-Base interactions energy: -422.339 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.001 local terms energy: -158.273496 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -573.858796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.858796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.190100 (E_RNA) where: Base-Base interactions energy: -422.455 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.588 local terms energy: -151.146788 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -566.825037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.825037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.942464 (E_RNA) where: Base-Base interactions energy: -414.213 where: short stacking energy: -151.219 Base-Backbone interact. energy: -0.063 local terms energy: -152.946801 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -550.538768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.538768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.761293 (E_RNA) where: Base-Base interactions energy: -413.030 where: short stacking energy: -164.051 Base-Backbone interact. energy: -0.002 local terms energy: -139.330189 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -510.183431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.183431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.968090 (E_RNA) where: Base-Base interactions energy: -372.101 where: short stacking energy: -134.824 Base-Backbone interact. energy: -0.323 local terms energy: -138.544268 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -595.425640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.425640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.650933 (E_RNA) where: Base-Base interactions energy: -442.740 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.004 local terms energy: -152.907190 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -602.897018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.897018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.130341 (E_RNA) where: Base-Base interactions energy: -438.570 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.002 local terms energy: -164.558594 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -51.043 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: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -598.775720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.775720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.972003 (E_RNA) where: Base-Base interactions energy: -439.324 where: short stacking energy: -171.580 Base-Backbone interact. energy: 0.517 local terms energy: -160.164561 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -50.886 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: 432 Temperature: 1.050000 Total energy: -603.966369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.966369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.082968 (E_RNA) where: Base-Base interactions energy: -444.644 where: short stacking energy: -172.194 Base-Backbone interact. energy: -0.000 local terms energy: -159.438174 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -47.652 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: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -595.358113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.358113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.636476 (E_RNA) where: Base-Base interactions energy: -437.271 where: short stacking energy: -170.910 Base-Backbone interact. energy: -0.001 local terms energy: -158.364386 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -49.178 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: 432 Temperature: 1.150000 Total energy: -574.881451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.881451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.014950 (E_RNA) where: Base-Base interactions energy: -426.103 where: short stacking energy: -168.220 Base-Backbone interact. energy: -0.001 local terms energy: -148.911214 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -570.289422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.289422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.567361 (E_RNA) where: Base-Base interactions energy: -424.688 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.079 local terms energy: -145.799701 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -572.437410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.437410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.700652 (E_RNA) where: Base-Base interactions energy: -423.273 where: short stacking energy: -160.308 Base-Backbone interact. energy: -0.123 local terms energy: -149.305127 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -541.226468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.226468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.883252 (E_RNA) where: Base-Base interactions energy: -392.847 where: short stacking energy: -153.745 Base-Backbone interact. energy: -0.044 local terms energy: -150.990866 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.999 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -488.061974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.061974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.216016 (E_RNA) where: Base-Base interactions energy: -356.497 where: short stacking energy: -138.151 Base-Backbone interact. energy: 0.945 local terms energy: -134.664147 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -599.518960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.518960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.887530 (E_RNA) where: Base-Base interactions energy: -431.514 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.001 local terms energy: -169.117983 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -604.975382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.975382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.121587 (E_RNA) where: Base-Base interactions energy: -439.250 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.157 local terms energy: -165.801381 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -593.780252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.780252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.930339 (E_RNA) where: Base-Base interactions energy: -438.812 where: short stacking energy: -172.969 Base-Backbone interact. energy: -0.006 local terms energy: -155.113004 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -50.667 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: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -607.189003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.189003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.586606 (E_RNA) where: Base-Base interactions energy: -437.829 where: short stacking energy: -169.569 Base-Backbone interact. energy: -0.001 local terms energy: -169.757037 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -51.181 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: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -581.957634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.957634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.644786 (E_RNA) where: Base-Base interactions energy: -424.379 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.127 local terms energy: -158.139265 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -48.837 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: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -583.800458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.800458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.312577 (E_RNA) where: Base-Base interactions energy: -427.565 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.174 local terms energy: -156.573550 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -49.342 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: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -570.122145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.122145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.400164 (E_RNA) where: Base-Base interactions energy: -424.632 where: short stacking energy: -162.475 Base-Backbone interact. energy: -0.001 local terms energy: -145.846925 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -561.897917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.897917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.047508 (E_RNA) where: Base-Base interactions energy: -422.036 where: short stacking energy: -158.123 Base-Backbone interact. energy: -0.001 local terms energy: -140.010375 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -558.012535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.012535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.365782 (E_RNA) where: Base-Base interactions energy: -416.427 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.003 local terms energy: -141.960602 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 0.353 (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: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -501.015927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.015927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.979370 (E_RNA) where: Base-Base interactions energy: -386.374 where: short stacking energy: -143.830 Base-Backbone interact. energy: 0.528 local terms energy: -117.133333 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -609.489739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.489739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.567877 (E_RNA) where: Base-Base interactions energy: -442.384 where: short stacking energy: -171.650 Base-Backbone interact. energy: -0.122 local terms energy: -167.733271 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -600.342000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.342000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.697656 (E_RNA) where: Base-Base interactions energy: -440.337 where: short stacking energy: -169.713 Base-Backbone interact. energy: -0.005 local terms energy: -162.913668 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.558 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -595.772995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.772995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.257114 (E_RNA) where: Base-Base interactions energy: -429.995 where: short stacking energy: -167.973 Base-Backbone interact. energy: 0.167 local terms energy: -166.429345 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -586.425645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.425645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.770938 (E_RNA) where: Base-Base interactions energy: -432.680 where: short stacking energy: -165.939 Base-Backbone interact. energy: -0.003 local terms energy: -154.087670 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -589.933654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.933654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.229494 (E_RNA) where: Base-Base interactions energy: -431.384 where: short stacking energy: -170.251 Base-Backbone interact. energy: -0.004 local terms energy: -158.841572 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -49.735 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: 434 Temperature: 1.150000 Total energy: -574.502341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.502341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.830589 (E_RNA) where: Base-Base interactions energy: -418.367 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.002 local terms energy: -156.462094 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -48.822 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: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -564.122085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.122085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.388431 (E_RNA) where: Base-Base interactions energy: -413.825 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.156 local terms energy: -150.407477 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -571.327338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.327338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.575964 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.004 local terms energy: -141.089182 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -549.614125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.614125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.043493 (E_RNA) where: Base-Base interactions energy: -405.154 where: short stacking energy: -157.004 Base-Backbone interact. energy: -0.160 local terms energy: -144.729486 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -493.716178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.716178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.828008 (E_RNA) where: Base-Base interactions energy: -372.698 where: short stacking energy: -131.938 Base-Backbone interact. energy: 1.029 local terms energy: -123.159597 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -37.687 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: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -610.810376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.810376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.974084 (E_RNA) where: Base-Base interactions energy: -446.925 where: short stacking energy: -176.688 Base-Backbone interact. energy: -0.002 local terms energy: -164.047252 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.148 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: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -607.347049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.347049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.579593 (E_RNA) where: Base-Base interactions energy: -443.491 where: short stacking energy: -172.095 Base-Backbone interact. energy: 0.529 local terms energy: -164.618360 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -50.699 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: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -593.945056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.945056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.174762 (E_RNA) where: Base-Base interactions energy: -446.140 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.002 local terms energy: -148.032992 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -596.872185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.872185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.238551 (E_RNA) where: Base-Base interactions energy: -437.463 where: short stacking energy: -172.723 Base-Backbone interact. energy: -0.289 local terms energy: -159.486312 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -582.144142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.144142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.833615 (E_RNA) where: Base-Base interactions energy: -428.620 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.000 local terms energy: -154.213654 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -47.578 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: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -574.246968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.246968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.500524 (E_RNA) where: Base-Base interactions energy: -425.894 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.002 local terms energy: -148.604073 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -48.620 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: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -561.881976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.881976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.249473 (E_RNA) where: Base-Base interactions energy: -419.393 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.002 local terms energy: -142.853794 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -42.831 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: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -559.387200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.387200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.622753 (E_RNA) where: Base-Base interactions energy: -422.550 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.001 local terms energy: -137.120350 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -551.193987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.193987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.625513 (E_RNA) where: Base-Base interactions energy: -410.749 where: short stacking energy: -159.489 Base-Backbone interact. energy: -0.001 local terms energy: -140.875828 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -48.611 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: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -498.502720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.502720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.132796 (E_RNA) where: Base-Base interactions energy: -365.200 where: short stacking energy: -138.540 Base-Backbone interact. energy: 0.393 local terms energy: -134.326177 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -41.090 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: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -610.054749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.054749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.106811 (E_RNA) where: Base-Base interactions energy: -442.408 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.002 local terms energy: -167.697019 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -599.904982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.904982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.391882 (E_RNA) where: Base-Base interactions energy: -435.873 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.042 local terms energy: -164.476925 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -588.365045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.365045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.577220 (E_RNA) where: Base-Base interactions energy: -429.816 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.239 local terms energy: -158.730794 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -595.940069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.940069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.326105 (E_RNA) where: Base-Base interactions energy: -427.314 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.002 local terms energy: -169.763733 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -597.389896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.389896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.442191 (E_RNA) where: Base-Base interactions energy: -447.388 where: short stacking energy: -172.146 Base-Backbone interact. energy: -0.010 local terms energy: -150.044096 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -47.725 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: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -577.701259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.701259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.782136 (E_RNA) where: Base-Base interactions energy: -428.711 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.157 local terms energy: -148.913955 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -566.852535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.852535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.512749 (E_RNA) where: Base-Base interactions energy: -417.620 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.042 local terms energy: -149.851264 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -561.350408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.350408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.539847 (E_RNA) where: Base-Base interactions energy: -420.957 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.236 local terms energy: -141.922142 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -554.054589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.054589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.379048 (E_RNA) where: Base-Base interactions energy: -423.515 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.003 local terms energy: -130.861792 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -490.855358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.855358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.315791 (E_RNA) where: Base-Base interactions energy: -371.936 where: short stacking energy: -138.850 Base-Backbone interact. energy: 2.645 local terms energy: -122.555608 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -600.814305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.814305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.997196 (E_RNA) where: Base-Base interactions energy: -437.059 where: short stacking energy: -168.876 Base-Backbone interact. energy: -0.001 local terms energy: -163.937451 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -51.034 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: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -605.719025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.719025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.104994 (E_RNA) where: Base-Base interactions energy: -442.343 where: short stacking energy: -175.857 Base-Backbone interact. energy: -0.006 local terms energy: -164.015937 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -594.134129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.134129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.414526 (E_RNA) where: Base-Base interactions energy: -443.427 where: short stacking energy: -173.466 Base-Backbone interact. energy: -0.001 local terms energy: -152.145679 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -582.383402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.383402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.785201 (E_RNA) where: Base-Base interactions energy: -425.798 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.239 local terms energy: -156.919321 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -588.889424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.889424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.063905 (E_RNA) where: Base-Base interactions energy: -429.617 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.007 local terms energy: -159.704130 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -576.753082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.753082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.133655 (E_RNA) where: Base-Base interactions energy: -430.985 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.001 local terms energy: -146.147682 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -49.588 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: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -581.277042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.277042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.523789 (E_RNA) where: Base-Base interactions energy: -427.339 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.133 local terms energy: -154.051818 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -50.340 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: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -571.348681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.348681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.786228 (E_RNA) where: Base-Base interactions energy: -419.225 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.007 local terms energy: -152.561472 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -546.902518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.902518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.308639 (E_RNA) where: Base-Base interactions energy: -405.996 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.000 local terms energy: -141.312474 where: bonds (distance) C4'-P energy: -9.837 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -45.830 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: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -502.734826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.734826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.142732 (E_RNA) where: Base-Base interactions energy: -382.742 where: short stacking energy: -145.763 Base-Backbone interact. energy: -0.210 local terms energy: -120.190604 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -41.167 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: 438 Temperature: 0.900000 Total energy: -609.352295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.352295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.570256 (E_RNA) where: Base-Base interactions energy: -450.655 where: short stacking energy: -179.541 Base-Backbone interact. energy: -0.009 local terms energy: -159.019173 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.218 (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: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -609.427941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.427941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.739709 (E_RNA) where: Base-Base interactions energy: -445.899 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.140 local terms energy: -163.700718 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -599.754651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.754651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.833504 (E_RNA) where: Base-Base interactions energy: -445.755 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.002 local terms energy: -155.211494 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -594.742478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.742478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.852259 (E_RNA) where: Base-Base interactions energy: -441.246 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.004 local terms energy: -153.601822 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -582.319383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.319383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.705040 (E_RNA) where: Base-Base interactions energy: -428.517 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.014 local terms energy: -154.714492 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -570.547903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.547903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.895783 (E_RNA) where: Base-Base interactions energy: -417.152 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.001 local terms energy: -153.742940 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -583.540414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.540414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.928724 (E_RNA) where: Base-Base interactions energy: -426.780 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.003 local terms energy: -157.205701 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -569.689604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.689604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.213061 (E_RNA) where: Base-Base interactions energy: -418.204 where: short stacking energy: -159.214 Base-Backbone interact. energy: -0.579 local terms energy: -151.429281 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -49.369 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: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -555.573487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.573487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.065101 (E_RNA) where: Base-Base interactions energy: -415.234 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.010 local terms energy: -140.821403 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -48.890 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: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -500.632293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.632293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.097802 (E_RNA) where: Base-Base interactions energy: -378.820 where: short stacking energy: -133.059 Base-Backbone interact. energy: -0.171 local terms energy: -124.251117 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -613.681368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.681368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.918059 (E_RNA) where: Base-Base interactions energy: -452.939 where: short stacking energy: -176.404 Base-Backbone interact. energy: -0.079 local terms energy: -160.900312 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -599.173637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.173637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.485295 (E_RNA) where: Base-Base interactions energy: -445.636 where: short stacking energy: -172.554 Base-Backbone interact. energy: -0.014 local terms energy: -153.992759 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -603.433582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.433582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.832515 (E_RNA) where: Base-Base interactions energy: -443.178 where: short stacking energy: -172.162 Base-Backbone interact. energy: -0.165 local terms energy: -160.489704 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -594.203285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.203285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.367826 (E_RNA) where: Base-Base interactions energy: -442.146 where: short stacking energy: -174.215 Base-Backbone interact. energy: -0.001 local terms energy: -152.672584 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -584.773775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.773775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.138205 (E_RNA) where: Base-Base interactions energy: -429.723 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.001 local terms energy: -155.885941 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -593.075189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.075189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.553273 (E_RNA) where: Base-Base interactions energy: -427.316 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.010 local terms energy: -166.227981 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -570.865185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.865185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.261691 (E_RNA) where: Base-Base interactions energy: -419.286 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.588 local terms energy: -151.387910 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -554.588049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.588049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.082196 (E_RNA) where: Base-Base interactions energy: -410.011 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.005 local terms energy: -145.066299 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -45.695 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: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -554.589779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.589779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.007997 (E_RNA) where: Base-Base interactions energy: -411.702 where: short stacking energy: -154.690 Base-Backbone interact. energy: 1.802 local terms energy: -145.107846 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -502.707208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.707208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.764268 (E_RNA) where: Base-Base interactions energy: -371.696 where: short stacking energy: -136.932 Base-Backbone interact. energy: -0.709 local terms energy: -131.338188 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -613.964861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.964861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.207955 (E_RNA) where: Base-Base interactions energy: -446.688 where: short stacking energy: -169.542 Base-Backbone interact. energy: -0.001 local terms energy: -167.518633 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -607.674491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.674491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.923158 (E_RNA) where: Base-Base interactions energy: -451.408 where: short stacking energy: -179.603 Base-Backbone interact. energy: -0.126 local terms energy: -156.388533 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -50.739 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: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -598.685053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.685053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.008202 (E_RNA) where: Base-Base interactions energy: -440.088 where: short stacking energy: -172.953 Base-Backbone interact. energy: -0.000 local terms energy: -159.372336 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -594.867779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.867779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.910571 (E_RNA) where: Base-Base interactions energy: -435.765 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.004 local terms energy: -159.142245 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -581.733737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.733737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.177401 (E_RNA) where: Base-Base interactions energy: -419.790 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.128 local terms energy: -162.259869 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -586.359747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.359747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.835461 (E_RNA) where: Base-Base interactions energy: -425.360 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.012 local terms energy: -161.463475 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -567.772320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.772320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.990061 (E_RNA) where: Base-Base interactions energy: -420.597 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.079 local terms energy: -147.940857 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -560.903254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.903254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.387056 (E_RNA) where: Base-Base interactions energy: -406.730 where: short stacking energy: -156.625 Base-Backbone interact. energy: -0.001 local terms energy: -154.655950 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -47.978 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: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -551.821626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.821626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.203366 (E_RNA) where: Base-Base interactions energy: -405.085 where: short stacking energy: -156.458 Base-Backbone interact. energy: -0.007 local terms energy: -147.111288 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -46.927 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: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -498.166048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.166048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.694497 (E_RNA) where: Base-Base interactions energy: -378.707 where: short stacking energy: -140.636 Base-Backbone interact. energy: -1.105 local terms energy: -119.572466 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -610.215982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.215982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.434886 (E_RNA) where: Base-Base interactions energy: -442.480 where: short stacking energy: -173.276 Base-Backbone interact. energy: -0.005 local terms energy: -167.949799 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -51.516 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: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -598.382759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.382759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.584603 (E_RNA) where: Base-Base interactions energy: -436.397 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.003 local terms energy: -162.185235 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -609.026437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.026437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.059957 (E_RNA) where: Base-Base interactions energy: -442.969 where: short stacking energy: -169.860 Base-Backbone interact. energy: -0.239 local terms energy: -165.851785 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -591.784256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.784256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.306790 (E_RNA) where: Base-Base interactions energy: -439.950 where: short stacking energy: -173.596 Base-Backbone interact. energy: -0.127 local terms energy: -152.229550 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -49.588 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: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -599.637723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.637723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.935719 (E_RNA) where: Base-Base interactions energy: -436.490 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.000 local terms energy: -163.543120 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -587.801856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.801856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.060410 (E_RNA) where: Base-Base interactions energy: -439.674 where: short stacking energy: -169.875 Base-Backbone interact. energy: -0.004 local terms energy: -149.083906 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -575.289373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.289373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.594642 (E_RNA) where: Base-Base interactions energy: -421.846 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.001 local terms energy: -153.936159 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -567.157544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.157544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.569414 (E_RNA) where: Base-Base interactions energy: -419.579 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.156 local terms energy: -147.833708 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -47.498 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: 441 Temperature: 1.300000 Total energy: -549.832115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.832115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.275428 (E_RNA) where: Base-Base interactions energy: -411.965 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.008 local terms energy: -138.301917 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -48.857 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: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -506.809931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.809931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.498994 (E_RNA) where: Base-Base interactions energy: -381.561 where: short stacking energy: -142.980 Base-Backbone interact. energy: -0.679 local terms energy: -126.212185 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -609.983321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.983321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.137293 (E_RNA) where: Base-Base interactions energy: -441.456 where: short stacking energy: -171.178 Base-Backbone interact. energy: -0.164 local terms energy: -168.517699 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -51.270 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: 442 Temperature: 0.950000 Total energy: -603.540381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.540381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.752613 (E_RNA) where: Base-Base interactions energy: -442.535 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.001 local terms energy: -161.216642 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -50.842 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: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -595.786995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.786995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.882545 (E_RNA) where: Base-Base interactions energy: -435.210 where: short stacking energy: -169.330 Base-Backbone interact. energy: -0.002 local terms energy: -160.670549 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -590.778769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.778769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.995894 (E_RNA) where: Base-Base interactions energy: -431.909 where: short stacking energy: -172.290 Base-Backbone interact. energy: -0.001 local terms energy: -159.189731 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -591.369728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.369728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.678773 (E_RNA) where: Base-Base interactions energy: -435.097 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.007 local terms energy: -156.937028 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -572.721221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.721221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.955428 (E_RNA) where: Base-Base interactions energy: -422.991 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.754 local terms energy: -149.210091 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -568.729399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.729399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.118565 (E_RNA) where: Base-Base interactions energy: -428.198 where: short stacking energy: -165.461 Base-Backbone interact. energy: 0.079 local terms energy: -140.999629 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -577.555817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.555817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.726690 (E_RNA) where: Base-Base interactions energy: -421.914 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.001 local terms energy: -155.812106 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -546.680319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.680319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.980878 (E_RNA) where: Base-Base interactions energy: -414.395 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.365 local terms energy: -132.221272 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -504.414380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.414380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.303290 (E_RNA) where: Base-Base interactions energy: -385.562 where: short stacking energy: -146.333 Base-Backbone interact. energy: -0.631 local terms energy: -119.110263 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -609.322083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.322083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.692830 (E_RNA) where: Base-Base interactions energy: -447.537 where: short stacking energy: -173.650 Base-Backbone interact. energy: -0.047 local terms energy: -162.108800 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -52.064 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: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -593.720442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.720442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.822587 (E_RNA) where: Base-Base interactions energy: -432.198 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.001 local terms energy: -161.623798 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -595.693748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.693748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.071675 (E_RNA) where: Base-Base interactions energy: -439.556 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.003 local terms energy: -156.513147 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -583.521033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.521033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.708322 (E_RNA) where: Base-Base interactions energy: -437.111 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.156 local terms energy: -146.441222 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -602.288023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.288023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.620786 (E_RNA) where: Base-Base interactions energy: -440.779 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.122 local terms energy: -162.040618 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -576.965605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.965605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.501424 (E_RNA) where: Base-Base interactions energy: -421.135 where: short stacking energy: -161.275 Base-Backbone interact. energy: 0.319 local terms energy: -156.686126 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -49.962 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: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -562.893329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.893329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.296178 (E_RNA) where: Base-Base interactions energy: -410.916 where: short stacking energy: -153.914 Base-Backbone interact. energy: 1.028 local terms energy: -153.408544 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -571.920854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.920854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.020927 (E_RNA) where: Base-Base interactions energy: -426.764 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.015 local terms energy: -145.241408 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -565.551866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.551866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.892003 (E_RNA) where: Base-Base interactions energy: -419.120 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.003 local terms energy: -146.768819 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -476.900300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.900300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.811256 (E_RNA) where: Base-Base interactions energy: -358.836 where: short stacking energy: -137.010 Base-Backbone interact. energy: -1.314 local terms energy: -121.660918 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -614.220512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.220512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.363263 (E_RNA) where: Base-Base interactions energy: -448.827 where: short stacking energy: -176.852 Base-Backbone interact. energy: -0.001 local terms energy: -165.535273 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -593.601899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.601899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.054416 (E_RNA) where: Base-Base interactions energy: -437.808 where: short stacking energy: -168.667 Base-Backbone interact. energy: -0.159 local terms energy: -156.086863 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -598.435336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.435336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.482358 (E_RNA) where: Base-Base interactions energy: -448.927 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.001 local terms energy: -149.554202 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -592.242192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.242192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.362855 (E_RNA) where: Base-Base interactions energy: -443.655 where: short stacking energy: -175.461 Base-Backbone interact. energy: -0.000 local terms energy: -148.945601 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -591.852469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.852469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.076955 (E_RNA) where: Base-Base interactions energy: -433.146 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.004 local terms energy: -158.926897 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -585.604074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.604074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.059975 (E_RNA) where: Base-Base interactions energy: -427.538 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.014 local terms energy: -158.508086 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -50.207 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: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -568.000475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.000475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.190809 (E_RNA) where: Base-Base interactions energy: -423.539 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.048 local terms energy: -144.604275 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -551.835645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.835645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.812202 (E_RNA) where: Base-Base interactions energy: -416.827 where: short stacking energy: -163.457 Base-Backbone interact. energy: 2.035 local terms energy: -138.380478 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -546.262706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.262706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.037213 (E_RNA) where: Base-Base interactions energy: -406.194 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.007 local terms energy: -140.836662 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -489.046070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.046070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.628221 (E_RNA) where: Base-Base interactions energy: -367.428 where: short stacking energy: -139.718 Base-Backbone interact. energy: 1.761 local terms energy: -126.586247 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -602.687951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.687951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.033545 (E_RNA) where: Base-Base interactions energy: -437.395 where: short stacking energy: -168.463 Base-Backbone interact. energy: -0.486 local terms energy: -165.152300 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -610.995777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.995777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.470011 (E_RNA) where: Base-Base interactions energy: -447.909 where: short stacking energy: -171.768 Base-Backbone interact. energy: -0.001 local terms energy: -163.560776 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -587.305913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.305913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.342004 (E_RNA) where: Base-Base interactions energy: -437.295 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.004 local terms energy: -150.043689 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -585.374395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.374395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.614678 (E_RNA) where: Base-Base interactions energy: -426.707 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.001 local terms energy: -158.906995 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -590.432553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.432553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.465053 (E_RNA) where: Base-Base interactions energy: -434.375 where: short stacking energy: -175.348 Base-Backbone interact. energy: -0.065 local terms energy: -156.626339 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -577.669182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.669182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.841820 (E_RNA) where: Base-Base interactions energy: -424.804 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.018 local terms energy: -153.019305 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -49.340 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: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -564.551045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.551045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.765272 (E_RNA) where: Base-Base interactions energy: -423.896 where: short stacking energy: -162.850 Base-Backbone interact. energy: 3.150 local terms energy: -144.019024 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -48.147 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: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -557.367962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.367962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.433633 (E_RNA) where: Base-Base interactions energy: -409.410 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.003 local terms energy: -148.019902 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -531.666542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.666542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.863627 (E_RNA) where: Base-Base interactions energy: -403.082 where: short stacking energy: -154.091 Base-Backbone interact. energy: 2.614 local terms energy: -131.702833 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -479.399298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.399298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.980572 (E_RNA) where: Base-Base interactions energy: -358.620 where: short stacking energy: -132.205 Base-Backbone interact. energy: 0.881 local terms energy: -126.242174 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 4.581 (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: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -609.563299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.563299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.734533 (E_RNA) where: Base-Base interactions energy: -445.909 where: short stacking energy: -175.811 Base-Backbone interact. energy: -0.010 local terms energy: -163.815860 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -602.012103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.012103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.178309 (E_RNA) where: Base-Base interactions energy: -439.102 where: short stacking energy: -171.588 Base-Backbone interact. energy: -0.001 local terms energy: -163.075279 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -589.562573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.562573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.665786 (E_RNA) where: Base-Base interactions energy: -440.814 where: short stacking energy: -169.925 Base-Backbone interact. energy: -0.018 local terms energy: -148.834466 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -586.065892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.065892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.200259 (E_RNA) where: Base-Base interactions energy: -435.950 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.161 local terms energy: -150.190073 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -589.990482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.990482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.685469 (E_RNA) where: Base-Base interactions energy: -432.599 where: short stacking energy: -172.449 Base-Backbone interact. energy: -0.239 local terms energy: -157.847565 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -578.051069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.051069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.187011 (E_RNA) where: Base-Base interactions energy: -413.225 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.002 local terms energy: -165.194815 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -569.733177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.733177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.159155 (E_RNA) where: Base-Base interactions energy: -428.278 where: short stacking energy: -164.890 Base-Backbone interact. energy: -0.001 local terms energy: -141.880063 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -567.003762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.003762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.632803 (E_RNA) where: Base-Base interactions energy: -421.512 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.281 local terms energy: -146.386828 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -548.551076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.551076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.139718 (E_RNA) where: Base-Base interactions energy: -407.276 where: short stacking energy: -154.895 Base-Backbone interact. energy: -0.663 local terms energy: -141.821682 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -496.329731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.329731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.267257 (E_RNA) where: Base-Base interactions energy: -374.206 where: short stacking energy: -134.375 Base-Backbone interact. energy: 2.059 local terms energy: -125.979369 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -615.605431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.605431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.683607 (E_RNA) where: Base-Base interactions energy: -453.937 where: short stacking energy: -180.201 Base-Backbone interact. energy: -0.001 local terms energy: -161.745801 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -50.316 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: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -611.116813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.116813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.309355 (E_RNA) where: Base-Base interactions energy: -444.934 where: short stacking energy: -174.451 Base-Backbone interact. energy: -0.280 local terms energy: -166.095850 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -50.476 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: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -593.443405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.443405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.981855 (E_RNA) where: Base-Base interactions energy: -432.190 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.179 local terms energy: -161.612791 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -601.730592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.730592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.972896 (E_RNA) where: Base-Base interactions energy: -439.405 where: short stacking energy: -174.730 Base-Backbone interact. energy: -0.011 local terms energy: -162.556465 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -582.345730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.345730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.937819 (E_RNA) where: Base-Base interactions energy: -419.760 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.281 local terms energy: -162.896286 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -50.930 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: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -583.342456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.342456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.664212 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.001 local terms energy: -152.167284 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -565.432067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.432067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.053516 (E_RNA) where: Base-Base interactions energy: -427.311 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.001 local terms energy: -138.741574 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -559.644245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.644245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.024133 (E_RNA) where: Base-Base interactions energy: -416.233 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.012 local terms energy: -145.337001 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -543.929059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.929059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.359613 (E_RNA) where: Base-Base interactions energy: -396.982 where: short stacking energy: -148.038 Base-Backbone interact. energy: -0.124 local terms energy: -147.253003 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -47.389 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: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -504.704117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.704117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.551875 (E_RNA) where: Base-Base interactions energy: -382.075 where: short stacking energy: -146.241 Base-Backbone interact. energy: 3.564 local terms energy: -127.639094 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -604.106076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.106076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.305363 (E_RNA) where: Base-Base interactions energy: -447.510 where: short stacking energy: -174.942 Base-Backbone interact. energy: -0.004 local terms energy: -156.791815 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -49.559 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: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -610.282055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.282055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.468961 (E_RNA) where: Base-Base interactions energy: -446.849 where: short stacking energy: -175.644 Base-Backbone interact. energy: -0.001 local terms energy: -165.647114 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -603.465613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.465613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.626782 (E_RNA) where: Base-Base interactions energy: -442.296 where: short stacking energy: -171.468 Base-Backbone interact. energy: -0.156 local terms energy: -161.174666 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -50.117 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: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -594.488667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.488667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.596744 (E_RNA) where: Base-Base interactions energy: -442.790 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.006 local terms energy: -151.800294 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -587.604129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.604129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.009053 (E_RNA) where: Base-Base interactions energy: -427.665 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.001 local terms energy: -160.343014 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -574.142796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.142796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.732300 (E_RNA) where: Base-Base interactions energy: -420.949 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.000 local terms energy: -153.783148 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -49.599 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: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -571.356338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.356338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.718705 (E_RNA) where: Base-Base interactions energy: -423.483 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.003 local terms energy: -148.232656 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -48.749 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: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -560.808913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.808913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.881921 (E_RNA) where: Base-Base interactions energy: -429.494 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.002 local terms energy: -133.367063 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -518.513914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.513914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.057816 (E_RNA) where: Base-Base interactions energy: -377.041 where: short stacking energy: -136.494 Base-Backbone interact. energy: 0.527 local terms energy: -144.543882 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -534.162699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.162699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.213106 (E_RNA) where: Base-Base interactions energy: -394.471 where: short stacking energy: -157.639 Base-Backbone interact. energy: 0.545 local terms energy: -141.286651 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -47.329 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: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -604.896704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.896704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.994130 (E_RNA) where: Base-Base interactions energy: -439.113 where: short stacking energy: -169.588 Base-Backbone interact. energy: -0.048 local terms energy: -165.833071 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -600.110082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.110082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.356979 (E_RNA) where: Base-Base interactions energy: -448.074 where: short stacking energy: -176.487 Base-Backbone interact. energy: -0.001 local terms energy: -152.555487 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -598.817717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.817717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.010584 (E_RNA) where: Base-Base interactions energy: -442.237 where: short stacking energy: -172.643 Base-Backbone interact. energy: -0.002 local terms energy: -156.771853 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -594.986535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.986535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.226683 (E_RNA) where: Base-Base interactions energy: -431.712 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.007 local terms energy: -163.506949 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -576.369612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.369612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.577233 (E_RNA) where: Base-Base interactions energy: -428.268 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.045 local terms energy: -148.264043 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -47.784 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: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -581.746808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.746808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.986397 (E_RNA) where: Base-Base interactions energy: -424.924 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.185 local terms energy: -156.877380 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -49.479 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: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -565.192847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.192847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.904228 (E_RNA) where: Base-Base interactions energy: -413.823 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.001 local terms energy: -152.280416 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -570.396742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.396742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.473617 (E_RNA) where: Base-Base interactions energy: -429.614 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.295 local terms energy: -140.565361 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -49.364 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: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -518.428358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.428358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.757209 (E_RNA) where: Base-Base interactions energy: -397.650 where: short stacking energy: -144.877 Base-Backbone interact. energy: -0.158 local terms energy: -121.562650 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -534.830096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.830096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.252147 (E_RNA) where: Base-Base interactions energy: -412.617 where: short stacking energy: -155.722 Base-Backbone interact. energy: 0.469 local terms energy: -123.103726 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -47.579 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: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -609.752221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.752221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.864980 (E_RNA) where: Base-Base interactions energy: -441.682 where: short stacking energy: -171.622 Base-Backbone interact. energy: -0.003 local terms energy: -169.333602 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -598.440280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.440280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.802295 (E_RNA) where: Base-Base interactions energy: -441.925 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.001 local terms energy: -156.876684 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -49.815 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: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -588.612166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.612166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.796669 (E_RNA) where: Base-Base interactions energy: -432.593 where: short stacking energy: -169.567 Base-Backbone interact. energy: -0.005 local terms energy: -156.199042 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -593.804513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.804513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.073970 (E_RNA) where: Base-Base interactions energy: -442.181 where: short stacking energy: -170.793 Base-Backbone interact. energy: -0.011 local terms energy: -151.881152 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -586.238680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.238680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.320050 (E_RNA) where: Base-Base interactions energy: -435.349 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.004 local terms energy: -150.967550 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -49.307 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: 450 Temperature: 1.150000 Total energy: -583.573590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.573590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.934260 (E_RNA) where: Base-Base interactions energy: -427.862 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.002 local terms energy: -156.069612 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -573.269060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.269060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.528385 (E_RNA) where: Base-Base interactions energy: -431.299 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.004 local terms energy: -142.823888 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -557.397861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.397861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.743296 (E_RNA) where: Base-Base interactions energy: -407.270 where: short stacking energy: -153.687 Base-Backbone interact. energy: -0.003 local terms energy: -150.626091 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -549.814780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.814780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.622208 (E_RNA) where: Base-Base interactions energy: -408.026 where: short stacking energy: -156.317 Base-Backbone interact. energy: -0.708 local terms energy: -144.976610 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.089 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -519.802043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.802043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.281579 (E_RNA) where: Base-Base interactions energy: -396.576 where: short stacking energy: -150.420 Base-Backbone interact. energy: 0.212 local terms energy: -124.419533 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -604.707363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.707363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.955687 (E_RNA) where: Base-Base interactions energy: -443.946 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.003 local terms energy: -161.006878 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -48.307 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: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -600.117374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.117374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.249123 (E_RNA) where: Base-Base interactions energy: -441.633 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.268 local terms energy: -158.348508 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -596.996410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.996410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.248240 (E_RNA) where: Base-Base interactions energy: -438.818 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.047 local terms energy: -158.383211 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -49.327 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: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -591.480140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.480140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.952060 (E_RNA) where: Base-Base interactions energy: -432.629 where: short stacking energy: -170.254 Base-Backbone interact. energy: -0.003 local terms energy: -159.319769 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -581.918132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.918132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.246535 (E_RNA) where: Base-Base interactions energy: -428.674 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.087 local terms energy: -153.485638 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -577.560198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.560198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.768710 (E_RNA) where: Base-Base interactions energy: -427.248 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.002 local terms energy: -150.518466 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -50.261 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: 451 Temperature: 1.200000 Total energy: -576.700101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.700101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.974326 (E_RNA) where: Base-Base interactions energy: -434.769 where: short stacking energy: -172.012 Base-Backbone interact. energy: -0.003 local terms energy: -142.201634 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -51.567 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: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -562.116168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.116168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.375274 (E_RNA) where: Base-Base interactions energy: -420.377 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.006 local terms energy: -141.992692 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -563.547822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.547822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.890566 (E_RNA) where: Base-Base interactions energy: -410.187 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.215 local terms energy: -153.523965 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.343 (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: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -497.981015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.981015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.358282 (E_RNA) where: Base-Base interactions energy: -372.730 where: short stacking energy: -133.140 Base-Backbone interact. energy: -0.055 local terms energy: -127.509683 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -610.476388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.476388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.717746 (E_RNA) where: Base-Base interactions energy: -443.699 where: short stacking energy: -173.618 Base-Backbone interact. energy: 0.013 local terms energy: -167.031220 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -52.053 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: 452 Temperature: 0.950000 Total energy: -594.441409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.441409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.591621 (E_RNA) where: Base-Base interactions energy: -446.218 where: short stacking energy: -175.608 Base-Backbone interact. energy: -0.010 local terms energy: -148.363118 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -48.790 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: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -583.277611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.277611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.702245 (E_RNA) where: Base-Base interactions energy: -434.014 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.003 local terms energy: -149.685531 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -587.014167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.014167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.353711 (E_RNA) where: Base-Base interactions energy: -436.524 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.042 local terms energy: -150.788065 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -48.978 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: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -585.763691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.763691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.243039 (E_RNA) where: Base-Base interactions energy: -426.236 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.131 local terms energy: -159.876414 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -584.624934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.624934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.070771 (E_RNA) where: Base-Base interactions energy: -426.921 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.008 local terms energy: -158.722821 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -582.199487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.199487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.343912 (E_RNA) where: Base-Base interactions energy: -431.742 where: short stacking energy: -164.966 Base-Backbone interact. energy: -0.002 local terms energy: -150.599617 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -49.926 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: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -548.640105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.640105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.164347 (E_RNA) where: Base-Base interactions energy: -418.312 where: short stacking energy: -160.500 Base-Backbone interact. energy: -0.001 local terms energy: -130.850969 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -49.019 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: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -546.386057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.386057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.806696 (E_RNA) where: Base-Base interactions energy: -408.747 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.309 local terms energy: -137.750899 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -536.922566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.922566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.431825 (E_RNA) where: Base-Base interactions energy: -396.730 where: short stacking energy: -145.231 Base-Backbone interact. energy: 0.776 local terms energy: -143.682677 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -605.247662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.247662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.584127 (E_RNA) where: Base-Base interactions energy: -435.763 where: short stacking energy: -169.007 Base-Backbone interact. energy: -0.002 local terms energy: -169.819337 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -595.240167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.240167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.422381 (E_RNA) where: Base-Base interactions energy: -439.538 where: short stacking energy: -170.727 Base-Backbone interact. energy: -0.001 local terms energy: -155.882860 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -590.766046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.766046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.963569 (E_RNA) where: Base-Base interactions energy: -437.761 where: short stacking energy: -170.897 Base-Backbone interact. energy: -0.003 local terms energy: -153.200022 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -584.984877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.984877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.427313 (E_RNA) where: Base-Base interactions energy: -418.343 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.007 local terms energy: -167.077586 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -575.446903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.446903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.649819 (E_RNA) where: Base-Base interactions energy: -416.439 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.001 local terms energy: -159.210292 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -581.171848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.171848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.382131 (E_RNA) where: Base-Base interactions energy: -421.726 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.042 local terms energy: -159.614057 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -49.341 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: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -574.785831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.785831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.030808 (E_RNA) where: Base-Base interactions energy: -418.158 where: short stacking energy: -163.495 Base-Backbone interact. energy: -0.002 local terms energy: -156.871556 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -563.155462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.155462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.999013 (E_RNA) where: Base-Base interactions energy: -411.106 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.010 local terms energy: -152.905738 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -554.744454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.744454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.154420 (E_RNA) where: Base-Base interactions energy: -409.058 where: short stacking energy: -155.610 Base-Backbone interact. energy: -0.001 local terms energy: -146.506566 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -527.549648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.549648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.326652 (E_RNA) where: Base-Base interactions energy: -391.042 where: short stacking energy: -145.553 Base-Backbone interact. energy: -0.246 local terms energy: -137.517873 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -607.301861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.301861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.599969 (E_RNA) where: Base-Base interactions energy: -443.426 where: short stacking energy: -173.221 Base-Backbone interact. energy: -0.239 local terms energy: -163.935106 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -606.826856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.826856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.355680 (E_RNA) where: Base-Base interactions energy: -439.954 where: short stacking energy: -172.665 Base-Backbone interact. energy: -0.001 local terms energy: -167.708951 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -593.392048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.392048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.742676 (E_RNA) where: Base-Base interactions energy: -432.952 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.001 local terms energy: -160.789735 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -591.622158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.622158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.899857 (E_RNA) where: Base-Base interactions energy: -437.352 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.157 local terms energy: -154.391018 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -49.892 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: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -585.407206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.407206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.467534 (E_RNA) where: Base-Base interactions energy: -433.019 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.001 local terms energy: -152.446904 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -51.465 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: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -577.898844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.898844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.695620 (E_RNA) where: Base-Base interactions energy: -434.020 where: short stacking energy: -170.471 Base-Backbone interact. energy: -0.011 local terms energy: -144.664439 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -568.875532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.875532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.100384 (E_RNA) where: Base-Base interactions energy: -418.728 where: short stacking energy: -159.415 Base-Backbone interact. energy: -0.002 local terms energy: -150.370006 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -49.021 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: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -586.406867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.406867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.521804 (E_RNA) where: Base-Base interactions energy: -426.666 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.001 local terms energy: -159.855531 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -48.309 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: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -552.483273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.483273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.175836 (E_RNA) where: Base-Base interactions energy: -407.498 where: short stacking energy: -155.403 Base-Backbone interact. energy: -0.125 local terms energy: -145.553010 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -48.070 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: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -522.766258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.766258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.226473 (E_RNA) where: Base-Base interactions energy: -396.851 where: short stacking energy: -150.259 Base-Backbone interact. energy: -0.715 local terms energy: -126.959688 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -601.521246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.521246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.724447 (E_RNA) where: Base-Base interactions energy: -443.951 where: short stacking energy: -172.041 Base-Backbone interact. energy: -0.001 local terms energy: -157.772647 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -49.337 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: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -610.789285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.789285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.825876 (E_RNA) where: Base-Base interactions energy: -442.209 where: short stacking energy: -172.554 Base-Backbone interact. energy: -0.001 local terms energy: -168.852398 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -589.575779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.575779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.664168 (E_RNA) where: Base-Base interactions energy: -430.845 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.006 local terms energy: -158.813161 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -592.384162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.384162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.726535 (E_RNA) where: Base-Base interactions energy: -434.694 where: short stacking energy: -168.273 Base-Backbone interact. energy: -0.039 local terms energy: -157.993468 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -583.334974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.334974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.527917 (E_RNA) where: Base-Base interactions energy: -428.673 where: short stacking energy: -166.206 Base-Backbone interact. energy: -0.001 local terms energy: -154.853940 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -568.291524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.291524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.495504 (E_RNA) where: Base-Base interactions energy: -420.285 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.006 local terms energy: -148.205167 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -558.086409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.086409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.949709 (E_RNA) where: Base-Base interactions energy: -419.396 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.000 local terms energy: -139.553670 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -48.784 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: 455 Temperature: 1.250000 Total energy: -558.570706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.570706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.056996 (E_RNA) where: Base-Base interactions energy: -421.003 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.012 local terms energy: -138.041350 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -551.993919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.993919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.372273 (E_RNA) where: Base-Base interactions energy: -414.341 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.576 local terms energy: -138.055965 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -521.063809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.063809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.249407 (E_RNA) where: Base-Base interactions energy: -376.607 where: short stacking energy: -146.911 Base-Backbone interact. energy: -0.581 local terms energy: -145.061640 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -44.465 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: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -611.691288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.691288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.914525 (E_RNA) where: Base-Base interactions energy: -440.840 where: short stacking energy: -174.071 Base-Backbone interact. energy: -0.575 local terms energy: -170.498744 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -52.712 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: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -607.680505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.680505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.040365 (E_RNA) where: Base-Base interactions energy: -442.158 where: short stacking energy: -173.358 Base-Backbone interact. energy: -0.021 local terms energy: -165.861336 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -51.014 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: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -595.124788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.124788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.348939 (E_RNA) where: Base-Base interactions energy: -441.803 where: short stacking energy: -171.192 Base-Backbone interact. energy: -0.039 local terms energy: -153.506043 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -589.952893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.952893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.181747 (E_RNA) where: Base-Base interactions energy: -433.947 where: short stacking energy: -168.648 Base-Backbone interact. energy: -0.049 local terms energy: -156.185634 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -578.524998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.524998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.029164 (E_RNA) where: Base-Base interactions energy: -434.654 where: short stacking energy: -171.811 Base-Backbone interact. energy: -0.293 local terms energy: -144.081940 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -581.870612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.870612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.454891 (E_RNA) where: Base-Base interactions energy: -427.562 where: short stacking energy: -166.665 Base-Backbone interact. energy: -0.069 local terms energy: -154.823507 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -573.865959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.865959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.279111 (E_RNA) where: Base-Base interactions energy: -414.447 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.161 local terms energy: -159.670906 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -47.948 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: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -561.618122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.618122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.830591 (E_RNA) where: Base-Base interactions energy: -415.988 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.595 local terms energy: -145.247503 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -51.028 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: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -524.454830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.454830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.731070 (E_RNA) where: Base-Base interactions energy: -394.868 where: short stacking energy: -154.553 Base-Backbone interact. energy: 2.128 local terms energy: -132.990984 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -562.746430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.746430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.101087 (E_RNA) where: Base-Base interactions energy: -422.174 where: short stacking energy: -163.810 Base-Backbone interact. energy: -0.587 local terms energy: -140.340075 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -616.457565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.457565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.628795 (E_RNA) where: Base-Base interactions energy: -445.333 where: short stacking energy: -178.634 Base-Backbone interact. energy: -0.001 local terms energy: -171.294413 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -51.121 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: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -597.445475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.445475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.777884 (E_RNA) where: Base-Base interactions energy: -435.676 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.002 local terms energy: -163.020968 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -600.490859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.490859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.829610 (E_RNA) where: Base-Base interactions energy: -437.400 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.000 local terms energy: -163.429193 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -589.163378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.163378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.372946 (E_RNA) where: Base-Base interactions energy: -430.394 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.003 local terms energy: -158.975732 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -49.323 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: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -579.802316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.802316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.152162 (E_RNA) where: Base-Base interactions energy: -430.904 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.001 local terms energy: -149.246454 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -584.922491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.922491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.149250 (E_RNA) where: Base-Base interactions energy: -430.925 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.701 local terms energy: -153.523465 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -570.624139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.624139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.490133 (E_RNA) where: Base-Base interactions energy: -423.239 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.000 local terms energy: -148.250336 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -559.286243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.286243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.416521 (E_RNA) where: Base-Base interactions energy: -410.687 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.015 local terms energy: -148.714584 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -507.309770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.309770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.022884 (E_RNA) where: Base-Base interactions energy: -379.616 where: short stacking energy: -137.804 Base-Backbone interact. energy: -0.541 local terms energy: -127.866366 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -37.501 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: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -564.617192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.617192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.092942 (E_RNA) where: Base-Base interactions energy: -411.225 where: short stacking energy: -154.700 Base-Backbone interact. energy: -0.222 local terms energy: -153.646900 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -48.108 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: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -611.113107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.113107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.294152 (E_RNA) where: Base-Base interactions energy: -446.882 where: short stacking energy: -170.424 Base-Backbone interact. energy: -0.041 local terms energy: -166.555196 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -606.069704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.069704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.198115 (E_RNA) where: Base-Base interactions energy: -444.993 where: short stacking energy: -173.479 Base-Backbone interact. energy: -0.004 local terms energy: -161.415067 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -591.494826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.494826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.700710 (E_RNA) where: Base-Base interactions energy: -436.915 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.006 local terms energy: -154.779606 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -50.041 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: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -582.838644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.838644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.087824 (E_RNA) where: Base-Base interactions energy: -430.009 where: short stacking energy: -168.939 Base-Backbone interact. energy: -0.004 local terms energy: -153.074739 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -587.515438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.515438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.647421 (E_RNA) where: Base-Base interactions energy: -431.630 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.001 local terms energy: -156.017064 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -48.461 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: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -586.607037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.607037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.932966 (E_RNA) where: Base-Base interactions energy: -438.399 where: short stacking energy: -173.119 Base-Backbone interact. energy: -0.006 local terms energy: -148.528881 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -47.497 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: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -573.270442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.270442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.677942 (E_RNA) where: Base-Base interactions energy: -428.483 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.005 local terms energy: -145.190785 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -561.441640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.441640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.837651 (E_RNA) where: Base-Base interactions energy: -414.778 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.017 local terms energy: -147.043114 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -50.105 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: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -556.876131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.876131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.143829 (E_RNA) where: Base-Base interactions energy: -418.545 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.123 local terms energy: -138.475650 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -533.500482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.500482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.988216 (E_RNA) where: Base-Base interactions energy: -409.750 where: short stacking energy: -150.672 Base-Backbone interact. energy: -0.012 local terms energy: -124.225489 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -609.841038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.841038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.001047 (E_RNA) where: Base-Base interactions energy: -440.188 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.001 local terms energy: -169.862292 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -603.155428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.155428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.960642 (E_RNA) where: Base-Base interactions energy: -440.850 where: short stacking energy: -171.233 Base-Backbone interact. energy: -0.211 local terms energy: -162.899145 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -598.081439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.081439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.423005 (E_RNA) where: Base-Base interactions energy: -433.476 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.002 local terms energy: -164.945302 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -595.746228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.746228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.943253 (E_RNA) where: Base-Base interactions energy: -434.401 where: short stacking energy: -170.563 Base-Backbone interact. energy: -0.167 local terms energy: -161.375522 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -49.509 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: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -583.397266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.397266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.610074 (E_RNA) where: Base-Base interactions energy: -421.708 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.005 local terms energy: -161.896554 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -577.928391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.928391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.042727 (E_RNA) where: Base-Base interactions energy: -431.650 where: short stacking energy: -162.390 Base-Backbone interact. energy: -0.001 local terms energy: -146.392170 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -564.042108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.042108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.583915 (E_RNA) where: Base-Base interactions energy: -430.975 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.003 local terms energy: -133.606732 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -562.350022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.350022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.143792 (E_RNA) where: Base-Base interactions energy: -412.698 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.002 local terms energy: -150.443551 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -552.225895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.225895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.457938 (E_RNA) where: Base-Base interactions energy: -408.428 where: short stacking energy: -155.139 Base-Backbone interact. energy: -0.004 local terms energy: -144.025858 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -527.762943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.762943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.982974 (E_RNA) where: Base-Base interactions energy: -387.722 where: short stacking energy: -151.236 Base-Backbone interact. energy: -0.002 local terms energy: -140.258575 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -612.409424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.409424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.493239 (E_RNA) where: Base-Base interactions energy: -447.607 where: short stacking energy: -176.187 Base-Backbone interact. energy: -0.001 local terms energy: -164.885339 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -51.383 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: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -618.497021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.497021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.712477 (E_RNA) where: Base-Base interactions energy: -449.893 where: short stacking energy: -176.291 Base-Backbone interact. energy: -0.000 local terms energy: -168.819126 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -599.857302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.857302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.024117 (E_RNA) where: Base-Base interactions energy: -436.865 where: short stacking energy: -171.188 Base-Backbone interact. energy: -0.002 local terms energy: -163.157470 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -48.956 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: 460 Temperature: 1.050000 Total energy: -583.826218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.826218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.532115 (E_RNA) where: Base-Base interactions energy: -433.056 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.015 local terms energy: -151.460551 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -48.663 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: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -583.737759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.737759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.833607 (E_RNA) where: Base-Base interactions energy: -436.687 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.001 local terms energy: -147.145263 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -579.107643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.107643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.261457 (E_RNA) where: Base-Base interactions energy: -428.809 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.003 local terms energy: -150.449707 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -574.820678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.820678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.998003 (E_RNA) where: Base-Base interactions energy: -429.444 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.128 local terms energy: -145.425971 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -47.600 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: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -567.466823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.466823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.592176 (E_RNA) where: Base-Base interactions energy: -426.693 where: short stacking energy: -159.342 Base-Backbone interact. energy: -0.005 local terms energy: -140.894666 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -48.455 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: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -527.588983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.588983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.307277 (E_RNA) where: Base-Base interactions energy: -388.537 where: short stacking energy: -154.099 Base-Backbone interact. energy: -0.016 local terms energy: -139.753849 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -542.610281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.610281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.067560 (E_RNA) where: Base-Base interactions energy: -405.795 where: short stacking energy: -153.847 Base-Backbone interact. energy: -0.022 local terms energy: -137.250702 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -47.265 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: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -603.523245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.523245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.806243 (E_RNA) where: Base-Base interactions energy: -440.350 where: short stacking energy: -174.639 Base-Backbone interact. energy: -0.001 local terms energy: -163.455074 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -607.637380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.637380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.070750 (E_RNA) where: Base-Base interactions energy: -445.033 where: short stacking energy: -178.199 Base-Backbone interact. energy: -0.001 local terms energy: -163.036738 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -602.934199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.934199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.047656 (E_RNA) where: Base-Base interactions energy: -439.361 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.001 local terms energy: -163.685542 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -51.660 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: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -587.954114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.954114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.184645 (E_RNA) where: Base-Base interactions energy: -438.113 where: short stacking energy: -168.628 Base-Backbone interact. energy: -0.001 local terms energy: -150.070412 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -580.264157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.264157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.315559 (E_RNA) where: Base-Base interactions energy: -422.698 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.199 local terms energy: -158.177487 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -583.489594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.489594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.705130 (E_RNA) where: Base-Base interactions energy: -434.320 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.173 local terms energy: -149.212421 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -570.115050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.115050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.521484 (E_RNA) where: Base-Base interactions energy: -416.691 where: short stacking energy: -156.473 Base-Backbone interact. energy: -0.009 local terms energy: -153.822153 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -46.358 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: 461 Temperature: 1.250000 Total energy: -562.854998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.854998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.912655 (E_RNA) where: Base-Base interactions energy: -419.940 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.012 local terms energy: -142.960364 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -50.844 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: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -527.987031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.987031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.572520 (E_RNA) where: Base-Base interactions energy: -399.351 where: short stacking energy: -147.146 Base-Backbone interact. energy: 2.768 local terms energy: -131.988642 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -544.700832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.700832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.990855 (E_RNA) where: Base-Base interactions energy: -406.294 where: short stacking energy: -151.812 Base-Backbone interact. energy: -0.241 local terms energy: -138.456130 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -619.704233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.704233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.769570 (E_RNA) where: Base-Base interactions energy: -454.560 where: short stacking energy: -179.481 Base-Backbone interact. energy: -0.002 local terms energy: -165.207242 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -608.343448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.343448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.577713 (E_RNA) where: Base-Base interactions energy: -444.241 where: short stacking energy: -171.580 Base-Backbone interact. energy: -0.003 local terms energy: -164.334229 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -52.282 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: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -591.473447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.473447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.562480 (E_RNA) where: Base-Base interactions energy: -440.484 where: short stacking energy: -171.063 Base-Backbone interact. energy: 1.240 local terms energy: -152.318345 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -50.978 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: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -595.826895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.826895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.206307 (E_RNA) where: Base-Base interactions energy: -432.046 where: short stacking energy: -172.030 Base-Backbone interact. energy: -0.014 local terms energy: -164.366296 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -587.267453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.267453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.479105 (E_RNA) where: Base-Base interactions energy: -428.018 where: short stacking energy: -163.496 Base-Backbone interact. energy: 0.333 local terms energy: -159.793696 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -581.260893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.260893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.548525 (E_RNA) where: Base-Base interactions energy: -427.118 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.001 local terms energy: -154.429601 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.461 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: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -562.709983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.709983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.816454 (E_RNA) where: Base-Base interactions energy: -428.473 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.382 local terms energy: -133.961575 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -49.125 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: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -561.396351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.396351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.892663 (E_RNA) where: Base-Base interactions energy: -418.521 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.005 local terms energy: -143.365981 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -562.002562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.002562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.324630 (E_RNA) where: Base-Base interactions energy: -419.383 where: short stacking energy: -164.180 Base-Backbone interact. energy: 0.000 local terms energy: -142.942007 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -48.039 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: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -527.595410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.595410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.324241 (E_RNA) where: Base-Base interactions energy: -389.913 where: short stacking energy: -149.052 Base-Backbone interact. energy: 0.447 local terms energy: -138.858483 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -619.958402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.958402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.147794 (E_RNA) where: Base-Base interactions energy: -446.181 where: short stacking energy: -171.951 Base-Backbone interact. energy: -0.001 local terms energy: -173.966179 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -50.870 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: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -595.459163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.459163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.882405 (E_RNA) where: Base-Base interactions energy: -436.488 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.000 local terms energy: -159.394312 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -48.975 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: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -602.336914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.336914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.517074 (E_RNA) where: Base-Base interactions energy: -438.642 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.003 local terms energy: -163.871951 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -52.088 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: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -581.489701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.489701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.036416 (E_RNA) where: Base-Base interactions energy: -431.075 where: short stacking energy: -174.483 Base-Backbone interact. energy: -0.043 local terms energy: -150.918520 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -582.825966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.825966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.037645 (E_RNA) where: Base-Base interactions energy: -433.861 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.001 local terms energy: -151.225816 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -571.993181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.993181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.107448 (E_RNA) where: Base-Base interactions energy: -421.508 where: short stacking energy: -161.810 Base-Backbone interact. energy: -0.051 local terms energy: -150.615888 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -574.135050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.135050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.927750 (E_RNA) where: Base-Base interactions energy: -413.587 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.123 local terms energy: -161.217632 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -557.503775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.503775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.837041 (E_RNA) where: Base-Base interactions energy: -414.531 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.177 local terms energy: -143.128722 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -50.394 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: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -556.645953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.645953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.198980 (E_RNA) where: Base-Base interactions energy: -407.715 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.791 local terms energy: -148.692646 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -509.068460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.068460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.453081 (E_RNA) where: Base-Base interactions energy: -380.588 where: short stacking energy: -146.670 Base-Backbone interact. energy: 0.852 local terms energy: -129.717496 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -38.766 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: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -610.754234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.754234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.881262 (E_RNA) where: Base-Base interactions energy: -445.324 where: short stacking energy: -172.905 Base-Backbone interact. energy: -0.123 local terms energy: -165.434229 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -608.424644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.424644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.541543 (E_RNA) where: Base-Base interactions energy: -443.552 where: short stacking energy: -171.995 Base-Backbone interact. energy: -0.016 local terms energy: -164.974486 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -601.611214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.611214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.736321 (E_RNA) where: Base-Base interactions energy: -444.412 where: short stacking energy: -173.900 Base-Backbone interact. energy: -0.001 local terms energy: -157.323613 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -593.451689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.451689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.822337 (E_RNA) where: Base-Base interactions energy: -436.528 where: short stacking energy: -176.204 Base-Backbone interact. energy: -0.003 local terms energy: -157.290973 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -575.024297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.024297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.163025 (E_RNA) where: Base-Base interactions energy: -425.319 where: short stacking energy: -161.424 Base-Backbone interact. energy: -0.001 local terms energy: -149.843045 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -579.566031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.566031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.802767 (E_RNA) where: Base-Base interactions energy: -426.067 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.000 local terms energy: -154.122067 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -51.731 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: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -569.087868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.087868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.265840 (E_RNA) where: Base-Base interactions energy: -419.882 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.003 local terms energy: -149.380700 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -48.544 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: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -550.505207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.505207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.862383 (E_RNA) where: Base-Base interactions energy: -417.680 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.015 local terms energy: -137.631233 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.464 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -546.906127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.906127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.925572 (E_RNA) where: Base-Base interactions energy: -406.926 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.370 local terms energy: -140.629943 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -550.808533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.808533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.198298 (E_RNA) where: Base-Base interactions energy: -412.326 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.008 local terms energy: -140.078738 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -617.518077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.518077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.540732 (E_RNA) where: Base-Base interactions energy: -455.028 where: short stacking energy: -177.970 Base-Backbone interact. energy: -0.002 local terms energy: -162.510987 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -603.849726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.849726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.232597 (E_RNA) where: Base-Base interactions energy: -437.914 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.002 local terms energy: -166.317201 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -48.597 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: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -593.489800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.489800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.801948 (E_RNA) where: Base-Base interactions energy: -438.536 where: short stacking energy: -172.318 Base-Backbone interact. energy: -0.002 local terms energy: -155.263921 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -50.468 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: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -591.963741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.963741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.079926 (E_RNA) where: Base-Base interactions energy: -430.607 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.026 local terms energy: -162.303683 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -585.267118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.267118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.757258 (E_RNA) where: Base-Base interactions energy: -437.620 where: short stacking energy: -173.060 Base-Backbone interact. energy: -0.001 local terms energy: -148.136694 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -579.022616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.022616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.268381 (E_RNA) where: Base-Base interactions energy: -433.082 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.003 local terms energy: -146.183202 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -49.700 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: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -572.543884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.543884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.869559 (E_RNA) where: Base-Base interactions energy: -418.854 where: short stacking energy: -158.498 Base-Backbone interact. energy: -0.007 local terms energy: -154.008643 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -552.562928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.562928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.314212 (E_RNA) where: Base-Base interactions energy: -419.237 where: short stacking energy: -167.614 Base-Backbone interact. energy: 0.552 local terms energy: -134.628592 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -546.741449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.741449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.371290 (E_RNA) where: Base-Base interactions energy: -417.182 where: short stacking energy: -158.577 Base-Backbone interact. energy: 2.733 local terms energy: -132.922361 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -545.769509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.769509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.398757 (E_RNA) where: Base-Base interactions energy: -397.405 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.001 local terms energy: -148.992902 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -602.973420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.973420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.016441 (E_RNA) where: Base-Base interactions energy: -444.352 where: short stacking energy: -170.262 Base-Backbone interact. energy: -0.001 local terms energy: -158.663286 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -600.579175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.579175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.125171 (E_RNA) where: Base-Base interactions energy: -443.385 where: short stacking energy: -171.648 Base-Backbone interact. energy: -0.575 local terms energy: -157.165555 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -601.224717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.224717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.369214 (E_RNA) where: Base-Base interactions energy: -441.384 where: short stacking energy: -168.714 Base-Backbone interact. energy: -0.003 local terms energy: -160.919092 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -584.295607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.295607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.437978 (E_RNA) where: Base-Base interactions energy: -432.066 where: short stacking energy: -169.176 Base-Backbone interact. energy: -0.003 local terms energy: -152.368808 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -50.247 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: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -585.678192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.678192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.028972 (E_RNA) where: Base-Base interactions energy: -438.317 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.003 local terms energy: -147.708967 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -50.076 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: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -573.463967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.463967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.650321 (E_RNA) where: Base-Base interactions energy: -423.470 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.280 local terms energy: -149.899795 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -49.951 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: 466 Temperature: 1.200000 Total energy: -578.710216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.710216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.998669 (E_RNA) where: Base-Base interactions energy: -428.230 where: short stacking energy: -166.342 Base-Backbone interact. energy: 0.160 local terms energy: -150.927953 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -550.331155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.331155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.836743 (E_RNA) where: Base-Base interactions energy: -407.392 where: short stacking energy: -156.335 Base-Backbone interact. energy: -0.001 local terms energy: -143.444159 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -557.032030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.032030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.564318 (E_RNA) where: Base-Base interactions energy: -417.154 where: short stacking energy: -159.893 Base-Backbone interact. energy: -0.043 local terms energy: -141.274272 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -550.592984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.592984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.899652 (E_RNA) where: Base-Base interactions energy: -416.710 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.003 local terms energy: -134.186618 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -600.246856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.246856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.451293 (E_RNA) where: Base-Base interactions energy: -441.647 where: short stacking energy: -172.905 Base-Backbone interact. energy: -0.001 local terms energy: -158.802488 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -48.923 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: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -596.125731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.125731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.366158 (E_RNA) where: Base-Base interactions energy: -435.980 where: short stacking energy: -172.426 Base-Backbone interact. energy: -0.030 local terms energy: -162.181125 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -602.017931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.017931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.155319 (E_RNA) where: Base-Base interactions energy: -442.084 where: short stacking energy: -175.082 Base-Backbone interact. energy: -0.002 local terms energy: -160.068907 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -49.120 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: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -590.300023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.300023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.369532 (E_RNA) where: Base-Base interactions energy: -428.664 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.001 local terms energy: -161.704584 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -588.369308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.369308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.664538 (E_RNA) where: Base-Base interactions energy: -428.920 where: short stacking energy: -170.100 Base-Backbone interact. energy: -0.125 local terms energy: -159.619274 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -49.944 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: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -578.087531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.087531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.207690 (E_RNA) where: Base-Base interactions energy: -426.945 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.002 local terms energy: -151.260681 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -573.272248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.272248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.447502 (E_RNA) where: Base-Base interactions energy: -423.850 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.001 local terms energy: -149.719804 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -554.282563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.282563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.799072 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.316 local terms energy: -137.134515 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -544.317622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.317622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.637127 (E_RNA) where: Base-Base interactions energy: -414.310 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.285 local terms energy: -130.042591 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -563.422356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.422356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.772518 (E_RNA) where: Base-Base interactions energy: -418.733 where: short stacking energy: -156.533 Base-Backbone interact. energy: -0.127 local terms energy: -145.725704 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -602.794545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.794545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.870811 (E_RNA) where: Base-Base interactions energy: -443.730 where: short stacking energy: -171.236 Base-Backbone interact. energy: -0.031 local terms energy: -159.259343 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -608.312563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.312563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.505107 (E_RNA) where: Base-Base interactions energy: -446.831 where: short stacking energy: -173.974 Base-Backbone interact. energy: -0.006 local terms energy: -162.981305 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -591.879333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.879333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.105774 (E_RNA) where: Base-Base interactions energy: -434.947 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.285 local terms energy: -156.873790 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -48.292 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: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -594.992096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.992096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.251517 (E_RNA) where: Base-Base interactions energy: -433.820 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.157 local terms energy: -161.274487 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -581.979799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.979799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.222113 (E_RNA) where: Base-Base interactions energy: -433.106 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.002 local terms energy: -149.113629 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -49.957 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: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -569.334118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.334118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.671951 (E_RNA) where: Base-Base interactions energy: -427.829 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.034 local terms energy: -141.808098 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -570.536702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.536702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.730383 (E_RNA) where: Base-Base interactions energy: -428.263 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.002 local terms energy: -142.671104 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -12.597 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -571.104680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.104680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.726098 (E_RNA) where: Base-Base interactions energy: -423.763 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.044 local terms energy: -147.951998 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -544.289062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.289062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.795019 (E_RNA) where: Base-Base interactions energy: -412.735 where: short stacking energy: -153.162 Base-Backbone interact. energy: -0.001 local terms energy: -132.059497 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -47.684 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: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -544.383275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.383275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.084159 (E_RNA) where: Base-Base interactions energy: -405.613 where: short stacking energy: -153.405 Base-Backbone interact. energy: -0.004 local terms energy: -139.467242 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -607.904829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.904829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.068014 (E_RNA) where: Base-Base interactions energy: -447.184 where: short stacking energy: -176.939 Base-Backbone interact. energy: -0.043 local terms energy: -161.609308 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -602.243485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.243485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.596556 (E_RNA) where: Base-Base interactions energy: -436.705 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.001 local terms energy: -165.890077 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -50.120 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: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -592.885343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.885343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.222576 (E_RNA) where: Base-Base interactions energy: -445.250 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.043 local terms energy: -147.929320 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -50.474 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: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -595.120746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.120746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.522802 (E_RNA) where: Base-Base interactions energy: -439.500 where: short stacking energy: -173.989 Base-Backbone interact. energy: -0.015 local terms energy: -156.007767 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -581.332502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.332502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.785553 (E_RNA) where: Base-Base interactions energy: -426.000 where: short stacking energy: -167.486 Base-Backbone interact. energy: -0.001 local terms energy: -155.783597 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -49.230 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: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -570.326913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.326913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.650722 (E_RNA) where: Base-Base interactions energy: -422.838 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.012 local terms energy: -149.642269 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -574.963106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.963106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.368056 (E_RNA) where: Base-Base interactions energy: -432.327 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.009 local terms energy: -143.031458 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -560.061497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.061497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.536922 (E_RNA) where: Base-Base interactions energy: -415.148 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.013 local terms energy: -146.750459 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -536.463639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.463639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.054705 (E_RNA) where: Base-Base interactions energy: -402.218 where: short stacking energy: -151.356 Base-Backbone interact. energy: -0.123 local terms energy: -134.714521 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -545.749447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.749447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.001491 (E_RNA) where: Base-Base interactions energy: -413.923 where: short stacking energy: -156.955 Base-Backbone interact. energy: -0.002 local terms energy: -132.076644 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -47.356 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: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -602.117822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.117822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.258965 (E_RNA) where: Base-Base interactions energy: -437.839 where: short stacking energy: -170.764 Base-Backbone interact. energy: -0.126 local terms energy: -164.630841 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -606.509003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.509003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.034164 (E_RNA) where: Base-Base interactions energy: -443.752 where: short stacking energy: -174.856 Base-Backbone interact. energy: -0.239 local terms energy: -163.043036 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -589.844596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.844596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.142652 (E_RNA) where: Base-Base interactions energy: -440.256 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.001 local terms energy: -149.885633 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -50.212 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: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -583.276237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.276237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.706227 (E_RNA) where: Base-Base interactions energy: -424.464 where: short stacking energy: -160.653 Base-Backbone interact. energy: -0.008 local terms energy: -159.233764 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -49.403 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: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -575.859798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.859798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.093409 (E_RNA) where: Base-Base interactions energy: -432.919 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.004 local terms energy: -144.869355 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -582.807077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.807077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.949048 (E_RNA) where: Base-Base interactions energy: -434.970 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.281 local terms energy: -147.698462 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -48.661 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: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -565.287552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.287552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.482495 (E_RNA) where: Base-Base interactions energy: -410.051 where: short stacking energy: -156.880 Base-Backbone interact. energy: -0.001 local terms energy: -155.660810 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -571.208183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.208183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.453440 (E_RNA) where: Base-Base interactions energy: -422.402 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.002 local terms energy: -149.049315 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -565.302997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.302997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.699881 (E_RNA) where: Base-Base interactions energy: -426.273 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.002 local terms energy: -140.424756 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -46.973 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: 470 Temperature: 1.350000 Total energy: -546.607302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.607302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.812861 (E_RNA) where: Base-Base interactions energy: -402.598 where: short stacking energy: -155.179 Base-Backbone interact. energy: -0.001 local terms energy: -144.213668 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -48.242 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: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -604.383687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.383687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.880975 (E_RNA) where: Base-Base interactions energy: -437.951 where: short stacking energy: -171.659 Base-Backbone interact. energy: -0.123 local terms energy: -167.461159 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -606.190032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.190032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.378358 (E_RNA) where: Base-Base interactions energy: -441.591 where: short stacking energy: -173.730 Base-Backbone interact. energy: -0.001 local terms energy: -164.786532 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -52.205 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: 471 Temperature: 1.000000 Total energy: -591.523344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.523344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.970630 (E_RNA) where: Base-Base interactions energy: -436.385 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.118 local terms energy: -155.467484 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -50.545 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: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -592.638586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.638586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.825674 (E_RNA) where: Base-Base interactions energy: -440.051 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.001 local terms energy: -153.952517 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -587.427554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.427554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.464430 (E_RNA) where: Base-Base interactions energy: -431.011 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.000 local terms energy: -156.452703 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -50.275 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: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -575.302488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.302488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.477526 (E_RNA) where: Base-Base interactions energy: -428.309 where: short stacking energy: -169.121 Base-Backbone interact. energy: -0.240 local terms energy: -146.929001 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -566.616203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.616203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.794113 (E_RNA) where: Base-Base interactions energy: -416.987 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.590 local terms energy: -149.217227 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -51.854 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: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -570.729967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.729967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.013814 (E_RNA) where: Base-Base interactions energy: -426.920 where: short stacking energy: -167.647 Base-Backbone interact. energy: -0.213 local terms energy: -143.880647 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -571.651845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.651845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.651845 (E_RNA) where: Base-Base interactions energy: -418.746 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.002 local terms energy: -152.903154 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -47.861 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: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -545.715706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.715706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.510012 (E_RNA) where: Base-Base interactions energy: -402.985 where: short stacking energy: -154.367 Base-Backbone interact. energy: -0.011 local terms energy: -143.513876 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -611.188767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.188767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.349889 (E_RNA) where: Base-Base interactions energy: -449.441 where: short stacking energy: -171.830 Base-Backbone interact. energy: -0.001 local terms energy: -161.907559 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -50.327 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: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -595.286860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.286860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.824362 (E_RNA) where: Base-Base interactions energy: -433.676 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.001 local terms energy: -162.147157 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -52.407 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: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -596.169267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.169267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.537340 (E_RNA) where: Base-Base interactions energy: -431.769 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.000 local terms energy: -164.768292 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -582.109117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.109117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.234403 (E_RNA) where: Base-Base interactions energy: -435.679 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.002 local terms energy: -146.887508 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -588.931350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.931350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.265832 (E_RNA) where: Base-Base interactions energy: -432.297 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.001 local terms energy: -156.967611 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -52.055 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: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -558.794761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.794761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.214772 (E_RNA) where: Base-Base interactions energy: -421.043 where: short stacking energy: -161.433 Base-Backbone interact. energy: 0.547 local terms energy: -138.719210 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -565.500720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.500720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.948590 (E_RNA) where: Base-Base interactions energy: -418.785 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.001 local terms energy: -147.162612 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -48.835 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: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -558.606637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.606637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.842234 (E_RNA) where: Base-Base interactions energy: -411.118 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.001 local terms energy: -147.723414 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -48.572 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: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -554.990481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.990481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.050355 (E_RNA) where: Base-Base interactions energy: -422.426 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.007 local terms energy: -133.733042 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -552.659116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.659116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.932583 (E_RNA) where: Base-Base interactions energy: -413.309 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.024 local terms energy: -139.599620 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -42.165 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) out arg RESULTS//1/ID_210-9eb5e894_01 DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -610.276566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.276566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.586798 (E_RNA) where: Base-Base interactions energy: -443.043 where: short stacking energy: -174.375 Base-Backbone interact. energy: -0.041 local terms energy: -167.502389 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -51.582 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: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -605.791178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.791178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.547447 (E_RNA) where: Base-Base interactions energy: -434.699 where: short stacking energy: -173.739 Base-Backbone interact. energy: -0.001 local terms energy: -171.847448 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -599.508262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.508262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.566762 (E_RNA) where: Base-Base interactions energy: -435.170 where: short stacking energy: -169.016 Base-Backbone interact. energy: -0.005 local terms energy: -165.183933 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -595.946185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.946185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.126247 (E_RNA) where: Base-Base interactions energy: -437.691 where: short stacking energy: -167.852 Base-Backbone interact. energy: -0.001 local terms energy: -158.434678 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -571.033166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.033166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.219192 (E_RNA) where: Base-Base interactions energy: -429.841 where: short stacking energy: -170.273 Base-Backbone interact. energy: -0.047 local terms energy: -141.330817 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -580.688406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.688406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.267562 (E_RNA) where: Base-Base interactions energy: -430.104 where: short stacking energy: -169.533 Base-Backbone interact. energy: -0.001 local terms energy: -151.163037 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -557.505684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.505684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.052311 (E_RNA) where: Base-Base interactions energy: -421.713 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.001 local terms energy: -136.337844 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -570.653906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.653906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.765372 (E_RNA) where: Base-Base interactions energy: -422.459 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.004 local terms energy: -148.302674 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -550.102063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.102063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.464058 (E_RNA) where: Base-Base interactions energy: -412.812 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.001 local terms energy: -138.046690 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -548.126050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.126050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.325852 (E_RNA) where: Base-Base interactions energy: -404.685 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.127 local terms energy: -145.929271 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -605.701049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.701049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.858288 (E_RNA) where: Base-Base interactions energy: -449.576 where: short stacking energy: -176.801 Base-Backbone interact. energy: -0.001 local terms energy: -156.281714 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -50.918 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: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -598.441318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.441318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.829385 (E_RNA) where: Base-Base interactions energy: -438.044 where: short stacking energy: -173.331 Base-Backbone interact. energy: -0.002 local terms energy: -160.783088 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -46.598 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: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -591.949025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.949025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.115742 (E_RNA) where: Base-Base interactions energy: -435.995 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.003 local terms energy: -156.117215 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -49.838 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: 474 Temperature: 1.050000 Total energy: -591.402558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.402558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.592354 (E_RNA) where: Base-Base interactions energy: -436.653 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.004 local terms energy: -155.684650 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -578.241020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.241020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.747761 (E_RNA) where: Base-Base interactions energy: -428.715 where: short stacking energy: -168.876 Base-Backbone interact. energy: -0.042 local terms energy: -149.991230 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -576.673567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.673567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.106401 (E_RNA) where: Base-Base interactions energy: -431.129 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.002 local terms energy: -146.636397 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -560.133721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.133721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.312967 (E_RNA) where: Base-Base interactions energy: -410.253 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.024 local terms energy: -150.516397 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -555.858137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.858137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.378639 (E_RNA) where: Base-Base interactions energy: -405.054 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.001 local terms energy: -151.323454 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -543.558210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.558210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.097135 (E_RNA) where: Base-Base interactions energy: -401.593 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.005 local terms energy: -142.499113 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -548.106608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.106608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.676362 (E_RNA) where: Base-Base interactions energy: -404.667 where: short stacking energy: -150.158 Base-Backbone interact. energy: -0.002 local terms energy: -144.007588 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -47.913 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)