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/test-428fa05e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-428fa05e/inputs/seq.fa: 2 curr_seq: _CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC_ curr_seq: _GCUGGUAUAAUUAGAUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC chainId: B, chainSeq: GCUGGUAUAAUUAGAUCC 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 62 nucleotides chain B contains 18 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((((((((......))))...)))).......))))...((((((((((((((_ chain: 2: _)))))))))))).))..._ nucl1: 16, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 15, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 7, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 5, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 61, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 1, nuclIndex_2: 63 nucl1: 60, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 1, nuclIndex_2: 64 nucl1: 59, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 1, nuclIndex_2: 65 nucl1: 58, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 66 nucl1: 57, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 67 nucl1: 56, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 68 nucl1: 55, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 69 nucl1: 54, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 70 nucl1: 53, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 71 nucl1: 52, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 1, nuclIndex_2: 72 nucl1: 51, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 73 nucl1: 50, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 74 nucl1: 49, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 76 nucl1: 48, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 77 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 80.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/test-428fa05e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-428fa05e/inputs/seq.fa: 2 curr_seq: _CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC_ curr_seq: _GCUGGUAUAAUUAGAUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC chainId: B, chainSeq: GCUGGUAUAAUUAGAUCC 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 62 nucleotides chain B contains 18 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((((((((......))))...)))).......))))...((((((((((((((_ chain: 2: _)))))))))))).))..._ nucl1: 16, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 15, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 7, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 5, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 61, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 1, nuclIndex_2: 63 nucl1: 60, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 1, nuclIndex_2: 64 nucl1: 59, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 1, nuclIndex_2: 65 nucl1: 58, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 66 nucl1: 57, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 67 nucl1: 56, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 68 nucl1: 55, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 69 nucl1: 54, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 70 nucl1: 53, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 71 nucl1: 52, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 1, nuclIndex_2: 72 nucl1: 51, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 73 nucl1: 50, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 74 nucl1: 49, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 76 nucl1: 48, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 77 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 80.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/test-428fa05e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-428fa05e/inputs/seq.fa: 2 curr_seq: _CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC_ curr_seq: _GCUGGUAUAAUUAGAUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC chainId: B, chainSeq: GCUGGUAUAAUUAGAUCC 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 62 nucleotides chain B contains 18 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((((((((......))))...)))).......))))...((((((((((((((_ chain: 2: _)))))))))))).))..._ nucl1: 16, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 15, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 7, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 5, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 61, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 1, nuclIndex_2: 63 nucl1: 60, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 1, nuclIndex_2: 64 nucl1: 59, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 1, nuclIndex_2: 65 nucl1: 58, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 66 nucl1: 57, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 67 nucl1: 56, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 68 nucl1: 55, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 69 nucl1: 54, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 70 nucl1: 53, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 71 nucl1: 52, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 1, nuclIndex_2: 72 nucl1: 51, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 73 nucl1: 50, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 74 nucl1: 49, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 76 nucl1: 48, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 77 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 80.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/test-428fa05e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-428fa05e/inputs/seq.fa: 2 curr_seq: _CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC_ curr_seq: _GCUGGUAUAAUUAGAUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC chainId: B, chainSeq: GCUGGUAUAAUUAGAUCC 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 62 nucleotides chain B contains 18 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((((((((......))))...)))).......))))...((((((((((((((_ chain: 2: _)))))))))))).))..._ nucl1: 16, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 15, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 7, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 5, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 61, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 1, nuclIndex_2: 63 nucl1: 60, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 1, nuclIndex_2: 64 nucl1: 59, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 1, nuclIndex_2: 65 nucl1: 58, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 66 nucl1: 57, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 67 nucl1: 56, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 68 nucl1: 55, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 69 nucl1: 54, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 70 nucl1: 53, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 71 nucl1: 52, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 1, nuclIndex_2: 72 nucl1: 51, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 73 nucl1: 50, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 74 nucl1: 49, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 76 nucl1: 48, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 77 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 80.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/test-428fa05e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-428fa05e/inputs/seq.fa: 2 curr_seq: _CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC_ curr_seq: _GCUGGUAUAAUUAGAUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC chainId: B, chainSeq: GCUGGUAUAAUUAGAUCC 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 62 nucleotides chain B contains 18 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((((((((......))))...)))).......))))...((((((((((((((_ chain: 2: _)))))))))))).))..._ nucl1: 16, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 15, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 7, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 5, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 61, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 1, nuclIndex_2: 63 nucl1: 60, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 1, nuclIndex_2: 64 nucl1: 59, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 1, nuclIndex_2: 65 nucl1: 58, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 66 nucl1: 57, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 67 nucl1: 56, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 68 nucl1: 55, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 69 nucl1: 54, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 70 nucl1: 53, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 71 nucl1: 52, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 1, nuclIndex_2: 72 nucl1: 51, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 73 nucl1: 50, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 74 nucl1: 49, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 76 nucl1: 48, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 77 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 80.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/test-428fa05e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-428fa05e/inputs/seq.fa: 2 curr_seq: _CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC_ curr_seq: _GCUGGUAUAAUUAGAUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC chainId: B, chainSeq: GCUGGUAUAAUUAGAUCC 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 62 nucleotides chain B contains 18 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((((((((......))))...)))).......))))...((((((((((((((_ chain: 2: _)))))))))))).))..._ nucl1: 16, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 15, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 7, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 5, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 61, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 1, nuclIndex_2: 63 nucl1: 60, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 1, nuclIndex_2: 64 nucl1: 59, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 1, nuclIndex_2: 65 nucl1: 58, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 66 nucl1: 57, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 67 nucl1: 56, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 68 nucl1: 55, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 69 nucl1: 54, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 70 nucl1: 53, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 71 nucl1: 52, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 1, nuclIndex_2: 72 nucl1: 51, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 73 nucl1: 50, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 74 nucl1: 49, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 76 nucl1: 48, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 77 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 80.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/test-428fa05e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-428fa05e/inputs/seq.fa: 2 curr_seq: _CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC_ curr_seq: _GCUGGUAUAAUUAGAUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC chainId: B, chainSeq: GCUGGUAUAAUUAGAUCC 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 62 nucleotides chain B contains 18 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((((((((......))))...)))).......))))...((((((((((((((_ chain: 2: _)))))))))))).))..._ nucl1: 16, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 15, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 7, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 5, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 61, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 1, nuclIndex_2: 63 nucl1: 60, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 1, nuclIndex_2: 64 nucl1: 59, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 1, nuclIndex_2: 65 nucl1: 58, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 66 nucl1: 57, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 67 nucl1: 56, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 68 nucl1: 55, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 69 nucl1: 54, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 70 nucl1: 53, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 71 nucl1: 52, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 1, nuclIndex_2: 72 nucl1: 51, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 73 nucl1: 50, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 74 nucl1: 49, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 76 nucl1: 48, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 77 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 80.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/test-428fa05e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-428fa05e/inputs/seq.fa: 2 curr_seq: _CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC_ curr_seq: _GCUGGUAUAAUUAGAUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC chainId: B, chainSeq: GCUGGUAUAAUUAGAUCC 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 62 nucleotides chain B contains 18 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((((((((......))))...)))).......))))...((((((((((((((_ chain: 2: _)))))))))))).))..._ nucl1: 16, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 15, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 7, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 5, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 61, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 1, nuclIndex_2: 63 nucl1: 60, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 1, nuclIndex_2: 64 nucl1: 59, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 1, nuclIndex_2: 65 nucl1: 58, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 66 nucl1: 57, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 67 nucl1: 56, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 68 nucl1: 55, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 69 nucl1: 54, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 70 nucl1: 53, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 71 nucl1: 52, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 1, nuclIndex_2: 72 nucl1: 51, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 73 nucl1: 50, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 74 nucl1: 49, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 76 nucl1: 48, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 77 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 80.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/test-428fa05e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-428fa05e/inputs/seq.fa: 2 curr_seq: _CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC_ curr_seq: _GCUGGUAUAAUUAGAUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC chainId: B, chainSeq: GCUGGUAUAAUUAGAUCC 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 62 nucleotides chain B contains 18 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((((((((......))))...)))).......))))...((((((((((((((_ chain: 2: _)))))))))))).))..._ nucl1: 16, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 15, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 7, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 5, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 61, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 1, nuclIndex_2: 63 nucl1: 60, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 1, nuclIndex_2: 64 nucl1: 59, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 1, nuclIndex_2: 65 nucl1: 58, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 66 nucl1: 57, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 67 nucl1: 56, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 68 nucl1: 55, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 69 nucl1: 54, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 70 nucl1: 53, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 71 nucl1: 52, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 1, nuclIndex_2: 72 nucl1: 51, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 73 nucl1: 50, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 74 nucl1: 49, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 76 nucl1: 48, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 77 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 80.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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/test-428fa05e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-428fa05e/inputs/seq.fa: 2 curr_seq: _CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC_ curr_seq: _GCUGGUAUAAUUAGAUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC chainId: B, chainSeq: GCUGGUAUAAUUAGAUCC 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 62 nucleotides chain B contains 18 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: 410 n_atoms_counter: 410 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((((((((......))))...)))).......))))...((((((((((((((_ chain: 2: _)))))))))))).))..._ nucl1: 16, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 15, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 14, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 13, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 12, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 7, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 6, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 5, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 61, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 1, nuclIndex_2: 63 nucl1: 60, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 1, nuclIndex_2: 64 nucl1: 59, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 1, nuclIndex_2: 65 nucl1: 58, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 66 nucl1: 57, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 67 nucl1: 56, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 68 nucl1: 55, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 69 nucl1: 54, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 70 nucl1: 53, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 71 nucl1: 52, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 1, nuclIndex_2: 72 nucl1: 51, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 1, nuclIndex_2: 73 nucl1: 50, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 1, nuclIndex_2: 74 nucl1: 49, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 1, nuclIndex_2: 76 nucl1: 48, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 1, nuclIndex_2: 77 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 80.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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: 1285.815724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1285.815724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.932274 (E_RNA) where: Base-Base interactions energy: -4.841 where: short stacking energy: -4.841 Base-Backbone interact. energy: -0.000 local terms energy: -312.091083 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 1602.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 1285.815724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1285.815724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.932274 (E_RNA) where: Base-Base interactions energy: -4.841 where: short stacking energy: -4.841 Base-Backbone interact. energy: -0.000 local terms energy: -312.091083 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 1602.748 (S_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: 1 Temperature: 1.000000 Total energy: 1285.815724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1285.815724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.932274 (E_RNA) where: Base-Base interactions energy: -4.841 where: short stacking energy: -4.841 Base-Backbone interact. energy: -0.000 local terms energy: -312.091083 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 1602.748 (S_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: 1 Temperature: 1.050000 Total energy: 1285.815724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1285.815724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.932274 (E_RNA) where: Base-Base interactions energy: -4.841 where: short stacking energy: -4.841 Base-Backbone interact. energy: -0.000 local terms energy: -312.091083 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 1602.748 (S_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: 1 Temperature: 1.100000 Total energy: 1285.815724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1285.815724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.932274 (E_RNA) where: Base-Base interactions energy: -4.841 where: short stacking energy: -4.841 Base-Backbone interact. energy: -0.000 local terms energy: -312.091083 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 1602.748 (S_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: 1 Temperature: 1.150000 Total energy: 1285.815724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1285.815724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.932274 (E_RNA) where: Base-Base interactions energy: -4.841 where: short stacking energy: -4.841 Base-Backbone interact. energy: -0.000 local terms energy: -312.091083 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 1602.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 1285.815724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1285.815724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.932274 (E_RNA) where: Base-Base interactions energy: -4.841 where: short stacking energy: -4.841 Base-Backbone interact. energy: -0.000 local terms energy: -312.091083 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 1602.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 1285.815724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1285.815724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.932274 (E_RNA) where: Base-Base interactions energy: -4.841 where: short stacking energy: -4.841 Base-Backbone interact. energy: -0.000 local terms energy: -312.091083 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 1602.748 (S_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: 1 Temperature: 1.300000 Total energy: 1285.815724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1285.815724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.932274 (E_RNA) where: Base-Base interactions energy: -4.841 where: short stacking energy: -4.841 Base-Backbone interact. energy: -0.000 local terms energy: -312.091083 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 1602.748 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 1285.815724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1285.815724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.932274 (E_RNA) where: Base-Base interactions energy: -4.841 where: short stacking energy: -4.841 Base-Backbone interact. energy: -0.000 local terms energy: -312.091083 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 1602.748 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -604.530757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.530757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.371025 (E_RNA) where: Base-Base interactions energy: -377.785 where: short stacking energy: -183.175 Base-Backbone interact. energy: -1.168 local terms energy: -244.418427 where: bonds (distance) C4'-P energy: -51.207 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -55.961 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 18.840 (S_DIST_RNA) chem. 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: -557.855182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.855182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.542312 (E_RNA) where: Base-Base interactions energy: -353.143 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.753 local terms energy: -224.646786 where: bonds (distance) C4'-P energy: -57.387 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 20.687 (S_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: 2 Temperature: 1.000000 Total energy: -533.861962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.861962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.978225 (E_RNA) where: Base-Base interactions energy: -339.345 where: short stacking energy: -159.099 Base-Backbone interact. energy: -0.933 local terms energy: -215.700129 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -56.358 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 22.116 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -556.616745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.616745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.096113 (E_RNA) where: Base-Base interactions energy: -370.687 where: short stacking energy: -144.748 Base-Backbone interact. energy: -1.695 local terms energy: -191.714103 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -556.345401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.345401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.806629 (E_RNA) where: Base-Base interactions energy: -384.244 where: short stacking energy: -154.523 Base-Backbone interact. energy: -0.904 local terms energy: -176.658823 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -28.434 Dist. restrs. and SS energy: 5.461 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -490.072814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.072814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.736661 (E_RNA) where: Base-Base interactions energy: -316.724 where: short stacking energy: -117.440 Base-Backbone interact. energy: 0.501 local terms energy: -180.513695 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -27.008 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -476.751978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.751978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.508061 (E_RNA) where: Base-Base interactions energy: -300.211 where: short stacking energy: -121.482 Base-Backbone interact. energy: -1.039 local terms energy: -191.257357 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 15.756 (S_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: 2 Temperature: 1.250000 Total energy: -473.073112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.073112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.837506 (E_RNA) where: Base-Base interactions energy: -329.866 where: short stacking energy: -135.964 Base-Backbone interact. energy: -0.512 local terms energy: -166.348451 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -30.563 Dist. restrs. and SS energy: 20.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.888 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -376.529786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.529786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.166849 (E_RNA) where: Base-Base interactions energy: -267.641 where: short stacking energy: -117.972 Base-Backbone interact. energy: -1.199 local terms energy: -165.326551 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 57.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -487.904779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.904779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.956099 (E_RNA) where: Base-Base interactions energy: -325.099 where: short stacking energy: -131.615 Base-Backbone interact. energy: -1.829 local terms energy: -168.027938 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -677.787804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.787804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.313270 (E_RNA) where: Base-Base interactions energy: -448.898 where: short stacking energy: -181.960 Base-Backbone interact. energy: -0.090 local terms energy: -239.325433 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -56.399 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 10.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -591.336243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.336243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.900688 (E_RNA) where: Base-Base interactions energy: -382.384 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.983 local terms energy: -221.532874 where: bonds (distance) C4'-P energy: -50.194 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 13.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -651.137042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.137042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.278634 (E_RNA) where: Base-Base interactions energy: -457.799 where: short stacking energy: -180.201 Base-Backbone interact. energy: -0.865 local terms energy: -206.495126 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -51.559 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 13.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -622.841918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.841918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.515957 (E_RNA) where: Base-Base interactions energy: -419.189 where: short stacking energy: -158.569 Base-Backbone interact. energy: -1.366 local terms energy: -207.961559 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -599.386253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.386253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.919821 (E_RNA) where: Base-Base interactions energy: -384.565 where: short stacking energy: -179.835 Base-Backbone interact. energy: 4.475 local terms energy: -234.244369 where: bonds (distance) C4'-P energy: -55.637 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 14.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -544.675079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.675079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.789251 (E_RNA) where: Base-Base interactions energy: -360.706 where: short stacking energy: -142.254 Base-Backbone interact. energy: 0.470 local terms energy: -196.553322 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -60.360 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 12.114 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -546.032326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.032326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.345833 (E_RNA) where: Base-Base interactions energy: -368.399 where: short stacking energy: -131.414 Base-Backbone interact. energy: -0.616 local terms energy: -187.330346 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 10.314 (S_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: 3 Temperature: 1.250000 Total energy: -597.434058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.434058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.608585 (E_RNA) where: Base-Base interactions energy: -413.485 where: short stacking energy: -163.709 Base-Backbone interact. energy: -1.327 local terms energy: -201.796274 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 19.175 (S_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: 3 Temperature: 1.300000 Total energy: -369.854516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.854516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.338796 (E_RNA) where: Base-Base interactions energy: -231.559 where: short stacking energy: -93.835 Base-Backbone interact. energy: -3.197 local terms energy: -163.269419 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -15.774 Dist. restrs. and SS energy: 27.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -524.235604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.235604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.577635 (E_RNA) where: Base-Base interactions energy: -362.160 where: short stacking energy: -139.503 Base-Backbone interact. energy: 2.655 local terms energy: -170.072545 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 5.342 (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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -719.979555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.979555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.804934 (E_RNA) where: Base-Base interactions energy: -472.636 where: short stacking energy: -206.255 Base-Backbone interact. energy: -2.183 local terms energy: -258.986422 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -52.860 flat angles C4'-P-C4' energy: -58.237 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -57.006 Dist. restrs. and SS energy: 13.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -639.122048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.122048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.789173 (E_RNA) where: Base-Base interactions energy: -421.456 where: short stacking energy: -174.555 Base-Backbone interact. energy: -1.647 local terms energy: -227.686122 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -54.525 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 11.667 (S_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: 4 Temperature: 1.000000 Total energy: -665.779306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.779306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.570582 (E_RNA) where: Base-Base interactions energy: -463.322 where: short stacking energy: -181.480 Base-Backbone interact. energy: 0.511 local terms energy: -213.760088 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 10.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -684.308090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.308090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.673204 (E_RNA) where: Base-Base interactions energy: -461.608 where: short stacking energy: -191.895 Base-Backbone interact. energy: -0.626 local terms energy: -225.438568 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -53.129 Dist. restrs. and SS energy: 3.365 (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: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -589.698775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.698775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.918505 (E_RNA) where: Base-Base interactions energy: -409.066 where: short stacking energy: -174.442 Base-Backbone interact. energy: 1.541 local terms energy: -192.609423 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 10.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -581.313792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.313792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.932160 (E_RNA) where: Base-Base interactions energy: -374.469 where: short stacking energy: -157.660 Base-Backbone interact. energy: -0.448 local terms energy: -220.014795 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -59.453 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 13.618 (S_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: 4 Temperature: 1.200000 Total energy: -603.683576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.683576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.309446 (E_RNA) where: Base-Base interactions energy: -431.106 where: short stacking energy: -171.336 Base-Backbone interact. energy: -0.943 local terms energy: -187.259999 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 15.626 (S_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: -590.829225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.829225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.346861 (E_RNA) where: Base-Base interactions energy: -403.873 where: short stacking energy: -148.179 Base-Backbone interact. energy: -0.452 local terms energy: -190.022051 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -28.851 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -605.452467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.452467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.353683 (E_RNA) where: Base-Base interactions energy: -412.052 where: short stacking energy: -164.534 Base-Backbone interact. energy: -1.748 local terms energy: -195.553487 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -479.646480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.646480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.464193 (E_RNA) where: Base-Base interactions energy: -329.264 where: short stacking energy: -114.382 Base-Backbone interact. energy: -1.017 local terms energy: -167.183621 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 17.818 (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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -736.945266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.945266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.493895 (E_RNA) where: Base-Base interactions energy: -499.967 where: short stacking energy: -206.402 Base-Backbone interact. energy: -1.051 local terms energy: -248.475113 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -41.420 tors. eta vs tors. theta energy: -57.810 Dist. restrs. and SS energy: 12.549 (S_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: 5 Temperature: 0.950000 Total energy: -711.043807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.043807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.295246 (E_RNA) where: Base-Base interactions energy: -488.134 where: short stacking energy: -188.071 Base-Backbone interact. energy: -0.484 local terms energy: -235.677527 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: 13.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -640.398134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.398134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.874716 (E_RNA) where: Base-Base interactions energy: -421.632 where: short stacking energy: -169.885 Base-Backbone interact. energy: 0.011 local terms energy: -221.253624 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -660.187501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.187501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.295769 (E_RNA) where: Base-Base interactions energy: -467.923 where: short stacking energy: -190.852 Base-Backbone interact. energy: -0.575 local terms energy: -196.798587 where: bonds (distance) C4'-P energy: -51.600 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -608.536994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.536994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.745166 (E_RNA) where: Base-Base interactions energy: -408.837 where: short stacking energy: -187.055 Base-Backbone interact. energy: 0.428 local terms energy: -215.534861 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 14.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -642.405523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.405523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.467375 (E_RNA) where: Base-Base interactions energy: -439.886 where: short stacking energy: -162.699 Base-Backbone interact. energy: 4.047 local terms energy: -217.628819 where: bonds (distance) C4'-P energy: -56.343 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 11.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -636.342924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.342924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.568190 (E_RNA) where: Base-Base interactions energy: -447.310 where: short stacking energy: -165.170 Base-Backbone interact. energy: -0.149 local terms energy: -194.108638 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -596.404432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.404432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.617378 (E_RNA) where: Base-Base interactions energy: -401.589 where: short stacking energy: -140.167 Base-Backbone interact. energy: -0.783 local terms energy: -201.245198 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -570.238444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.238444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.443027 (E_RNA) where: Base-Base interactions energy: -391.492 where: short stacking energy: -161.252 Base-Backbone interact. energy: 1.449 local terms energy: -186.399905 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -552.993027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.993027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.943088 (E_RNA) where: Base-Base interactions energy: -402.533 where: short stacking energy: -147.185 Base-Backbone interact. energy: 1.796 local terms energy: -157.205501 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 4.950 (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: 6 Temperature: 0.900000 Total energy: -754.007463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.007463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.902459 (E_RNA) where: Base-Base interactions energy: -518.373 where: short stacking energy: -214.037 Base-Backbone interact. energy: -0.542 local terms energy: -247.987078 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -57.038 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -60.118 Dist. restrs. and SS energy: 12.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -763.315519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.315519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.778164 (E_RNA) where: Base-Base interactions energy: -531.334 where: short stacking energy: -226.305 Base-Backbone interact. energy: 0.355 local terms energy: -242.799536 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -58.028 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -53.707 Dist. restrs. and SS energy: 10.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -689.419212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.419212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.797805 (E_RNA) where: Base-Base interactions energy: -478.555 where: short stacking energy: -183.102 Base-Backbone interact. energy: -0.481 local terms energy: -213.761908 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -633.698084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.698084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.836804 (E_RNA) where: Base-Base interactions energy: -421.204 where: short stacking energy: -159.676 Base-Backbone interact. energy: 3.279 local terms energy: -222.912338 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -53.540 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -677.339943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.339943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.397060 (E_RNA) where: Base-Base interactions energy: -473.669 where: short stacking energy: -190.853 Base-Backbone interact. energy: -1.780 local terms energy: -214.168495 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 12.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -622.335284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.335284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.413146 (E_RNA) where: Base-Base interactions energy: -418.524 where: short stacking energy: -177.261 Base-Backbone interact. energy: -0.281 local terms energy: -213.608564 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -43.877 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: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -642.287927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.287927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.255538 (E_RNA) where: Base-Base interactions energy: -439.624 where: short stacking energy: -170.211 Base-Backbone interact. energy: -1.251 local terms energy: -206.380261 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -615.062551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.062551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.608160 (E_RNA) where: Base-Base interactions energy: -425.990 where: short stacking energy: -167.978 Base-Backbone interact. energy: -2.738 local terms energy: -195.879978 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 9.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -575.001722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.001722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.588792 (E_RNA) where: Base-Base interactions energy: -405.140 where: short stacking energy: -162.389 Base-Backbone interact. energy: -1.356 local terms energy: -175.092691 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -555.986671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.986671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.940757 (E_RNA) where: Base-Base interactions energy: -389.061 where: short stacking energy: -156.016 Base-Backbone interact. energy: -1.028 local terms energy: -185.251742 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 18.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -776.000885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.000885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.363274 (E_RNA) where: Base-Base interactions energy: -554.896 where: short stacking energy: -225.280 Base-Backbone interact. energy: 0.535 local terms energy: -236.002717 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -61.681 Dist. restrs. and SS energy: 14.362 (S_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: 7 Temperature: 0.950000 Total energy: -783.715115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.715115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.596142 (E_RNA) where: Base-Base interactions energy: -545.789 where: short stacking energy: -215.975 Base-Backbone interact. energy: 0.005 local terms energy: -247.812050 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -52.268 flat angles P-C4'-P energy: -40.349 tors. eta vs tors. theta energy: -65.222 Dist. restrs. and SS energy: 9.881 (S_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: 7 Temperature: 1.000000 Total energy: -689.925953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.925953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.131356 (E_RNA) where: Base-Base interactions energy: -469.832 where: short stacking energy: -185.212 Base-Backbone interact. energy: 0.251 local terms energy: -224.550326 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -693.455207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.455207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.946944 (E_RNA) where: Base-Base interactions energy: -469.170 where: short stacking energy: -203.706 Base-Backbone interact. energy: 0.144 local terms energy: -230.921011 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -52.428 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 6.492 (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: 7 Temperature: 1.100000 Total energy: -589.952676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.952676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.279293 (E_RNA) where: Base-Base interactions energy: -376.044 where: short stacking energy: -155.254 Base-Backbone interact. energy: -0.428 local terms energy: -222.807267 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -58.393 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 9.327 (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: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -703.298753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.298753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.898601 (E_RNA) where: Base-Base interactions energy: -491.019 where: short stacking energy: -187.459 Base-Backbone interact. energy: -0.499 local terms energy: -217.380612 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 5.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -586.300233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.300233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.553822 (E_RNA) where: Base-Base interactions energy: -401.819 where: short stacking energy: -171.434 Base-Backbone interact. energy: -0.339 local terms energy: -194.395512 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 10.254 (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: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -636.803762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.803762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.686720 (E_RNA) where: Base-Base interactions energy: -447.791 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.598 local terms energy: -191.298570 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 2.883 (S_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: -619.505225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.505225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.111712 (E_RNA) where: Base-Base interactions energy: -426.139 where: short stacking energy: -153.224 Base-Backbone interact. energy: 3.040 local terms energy: -206.012278 where: bonds (distance) C4'-P energy: -56.097 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 9.606 (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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -565.284418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.284418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.338042 (E_RNA) where: Base-Base interactions energy: -394.334 where: short stacking energy: -147.567 Base-Backbone interact. energy: 0.602 local terms energy: -178.631604 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -822.567305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.567305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.503180 (E_RNA) where: Base-Base interactions energy: -566.593 where: short stacking energy: -223.569 Base-Backbone interact. energy: 2.517 local terms energy: -271.426995 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -53.531 flat angles C4'-P-C4' energy: -56.396 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -70.480 Dist. restrs. and SS energy: 12.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -761.584229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.584229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.214828 (E_RNA) where: Base-Base interactions energy: -533.849 where: short stacking energy: -202.923 Base-Backbone interact. energy: -0.941 local terms energy: -241.424956 where: bonds (distance) C4'-P energy: -54.190 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -58.668 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 14.631 (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: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -802.640919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.640919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.176218 (E_RNA) where: Base-Base interactions energy: -557.411 where: short stacking energy: -236.565 Base-Backbone interact. energy: -1.183 local terms energy: -246.582628 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -56.361 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -64.178 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -679.448630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.448630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.558405 (E_RNA) where: Base-Base interactions energy: -475.706 where: short stacking energy: -197.731 Base-Backbone interact. energy: -0.590 local terms energy: -209.262160 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 6.110 (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: 8 Temperature: 1.100000 Total energy: -704.364032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.364032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.479122 (E_RNA) where: Base-Base interactions energy: -485.363 where: short stacking energy: -199.472 Base-Backbone interact. energy: -0.206 local terms energy: -223.651828 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -54.694 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -605.753997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.753997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.408493 (E_RNA) where: Base-Base interactions energy: -411.990 where: short stacking energy: -182.314 Base-Backbone interact. energy: -0.711 local terms energy: -209.707168 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 16.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -630.404328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.404328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.737666 (E_RNA) where: Base-Base interactions energy: -422.072 where: short stacking energy: -159.525 Base-Backbone interact. energy: -1.058 local terms energy: -211.607862 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -542.456648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.456648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.545925 (E_RNA) where: Base-Base interactions energy: -363.750 where: short stacking energy: -154.385 Base-Backbone interact. energy: -0.537 local terms energy: -192.259213 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 14.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -622.780876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.780876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.807958 (E_RNA) where: Base-Base interactions energy: -433.859 where: short stacking energy: -169.088 Base-Backbone interact. energy: 1.264 local terms energy: -196.358823 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -559.127728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.127728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.308870 (E_RNA) where: Base-Base interactions energy: -396.290 where: short stacking energy: -154.956 Base-Backbone interact. energy: 1.546 local terms energy: -176.564963 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -28.108 Dist. restrs. and SS energy: 12.181 (S_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: -826.453693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.453693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.885285 (E_RNA) where: Base-Base interactions energy: -566.181 where: short stacking energy: -234.733 Base-Backbone interact. energy: -1.780 local terms energy: -274.924404 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -71.635 Dist. restrs. and SS energy: 16.432 (S_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: 9 Temperature: 0.950000 Total energy: -833.627727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.627727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.970175 (E_RNA) where: Base-Base interactions energy: -576.917 where: short stacking energy: -235.581 Base-Backbone interact. energy: 1.303 local terms energy: -259.355794 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -59.462 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -65.739 Dist. restrs. and SS energy: 1.342 (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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -749.663095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.663095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.388703 (E_RNA) where: Base-Base interactions energy: -528.507 where: short stacking energy: -221.203 Base-Backbone interact. energy: -0.108 local terms energy: -233.773612 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -54.510 Dist. restrs. and SS energy: 12.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -737.367480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.367480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.697804 (E_RNA) where: Base-Base interactions energy: -510.567 where: short stacking energy: -202.708 Base-Backbone interact. energy: 0.385 local terms energy: -230.515421 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -656.395382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.395382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.823558 (E_RNA) where: Base-Base interactions energy: -472.401 where: short stacking energy: -188.535 Base-Backbone interact. energy: -0.128 local terms energy: -192.294287 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 8.428 (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: 2 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -647.064548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.064548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.834989 (E_RNA) where: Base-Base interactions energy: -440.540 where: short stacking energy: -171.139 Base-Backbone interact. energy: 1.265 local terms energy: -217.560099 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -52.887 Dist. restrs. and SS energy: 9.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -617.367325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.367325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.861840 (E_RNA) where: Base-Base interactions energy: -406.888 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.714 local terms energy: -216.260148 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -624.480817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.480817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.416291 (E_RNA) where: Base-Base interactions energy: -450.739 where: short stacking energy: -171.313 Base-Backbone interact. energy: -0.555 local terms energy: -182.122260 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 8.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -551.260070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.260070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.738621 (E_RNA) where: Base-Base interactions energy: -378.100 where: short stacking energy: -145.399 Base-Backbone interact. energy: 4.667 local terms energy: -190.305339 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 12.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -550.366546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.366546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.245477 (E_RNA) where: Base-Base interactions energy: -386.006 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.722 local terms energy: -179.517644 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 15.879 (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: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -841.631401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.631401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.364405 (E_RNA) where: Base-Base interactions energy: -593.383 where: short stacking energy: -254.335 Base-Backbone interact. energy: -0.801 local terms energy: -250.180960 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -65.734 Dist. restrs. and SS energy: 2.733 (S_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: 10 Temperature: 0.950000 Total energy: -798.018572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.018572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.210557 (E_RNA) where: Base-Base interactions energy: -539.276 where: short stacking energy: -215.585 Base-Backbone interact. energy: -1.266 local terms energy: -267.668315 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -56.533 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -70.097 Dist. restrs. and SS energy: 10.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -763.217273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.217273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.068016 (E_RNA) where: Base-Base interactions energy: -517.681 where: short stacking energy: -209.689 Base-Backbone interact. energy: -0.087 local terms energy: -250.036690 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -55.610 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -730.071116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.071116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.866088 (E_RNA) where: Base-Base interactions energy: -508.948 where: short stacking energy: -181.600 Base-Backbone interact. energy: -0.541 local terms energy: -233.713947 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -53.691 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 12.795 (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: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -683.133670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.133670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.760010 (E_RNA) where: Base-Base interactions energy: -477.022 where: short stacking energy: -196.790 Base-Backbone interact. energy: 6.112 local terms energy: -221.849722 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 9.626 (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: 10 Temperature: 1.150000 Total energy: -624.631474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.631474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.199984 (E_RNA) where: Base-Base interactions energy: -424.771 where: short stacking energy: -175.793 Base-Backbone interact. energy: 1.407 local terms energy: -216.835908 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -52.616 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 15.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -667.022382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.022382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.477794 (E_RNA) where: Base-Base interactions energy: -478.488 where: short stacking energy: -184.427 Base-Backbone interact. energy: -0.496 local terms energy: -194.493669 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -606.548880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.548880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.670259 (E_RNA) where: Base-Base interactions energy: -429.720 where: short stacking energy: -163.078 Base-Backbone interact. energy: 3.876 local terms energy: -187.826266 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -591.606459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.606459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.678649 (E_RNA) where: Base-Base interactions energy: -415.333 where: short stacking energy: -157.545 Base-Backbone interact. energy: -0.439 local terms energy: -179.906697 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 4.072 (S_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: 10 Temperature: 1.350000 Total energy: -533.183117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.183117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.490500 (E_RNA) where: Base-Base interactions energy: -355.414 where: short stacking energy: -141.020 Base-Backbone interact. energy: -1.514 local terms energy: -185.678142 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 9.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -846.781893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.781893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.135163 (E_RNA) where: Base-Base interactions energy: -580.372 where: short stacking energy: -238.403 Base-Backbone interact. energy: -0.707 local terms energy: -267.056045 where: bonds (distance) C4'-P energy: -60.636 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -56.697 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -64.550 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -790.489318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.489318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.549900 (E_RNA) where: Base-Base interactions energy: -539.155 where: short stacking energy: -223.208 Base-Backbone interact. energy: -0.958 local terms energy: -257.437673 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -51.891 flat angles C4'-P-C4' energy: -55.294 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -63.336 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -768.998766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.998766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.364594 (E_RNA) where: Base-Base interactions energy: -545.686 where: short stacking energy: -217.994 Base-Backbone interact. energy: -1.234 local terms energy: -225.444062 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -56.450 Dist. restrs. and SS energy: 3.366 (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: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -730.640888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.640888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.328361 (E_RNA) where: Base-Base interactions energy: -521.422 where: short stacking energy: -189.881 Base-Backbone interact. energy: 1.061 local terms energy: -223.967094 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -57.275 flat angles C4'-P-C4' energy: -56.871 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 13.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -662.858862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.858862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.878955 (E_RNA) where: Base-Base interactions energy: -452.902 where: short stacking energy: -182.240 Base-Backbone interact. energy: 2.217 local terms energy: -217.193728 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -691.236121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.236121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.781457 (E_RNA) where: Base-Base interactions energy: -476.573 where: short stacking energy: -185.026 Base-Backbone interact. energy: -0.627 local terms energy: -221.581144 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -53.429 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -670.695591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.695591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.326716 (E_RNA) where: Base-Base interactions energy: -472.991 where: short stacking energy: -185.937 Base-Backbone interact. energy: -0.689 local terms energy: -199.751753 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -586.158028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.158028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.524965 (E_RNA) where: Base-Base interactions energy: -412.216 where: short stacking energy: -152.199 Base-Backbone interact. energy: -1.515 local terms energy: -183.794576 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: 11.367 (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: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -579.515697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.515697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.711779 (E_RNA) where: Base-Base interactions energy: -402.480 where: short stacking energy: -159.251 Base-Backbone interact. energy: -1.728 local terms energy: -196.503619 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 21.196 (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: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -539.439271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.439271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.952468 (E_RNA) where: Base-Base interactions energy: -375.616 where: short stacking energy: -139.462 Base-Backbone interact. energy: -1.585 local terms energy: -168.751794 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -852.396474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.396474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.718011 (E_RNA) where: Base-Base interactions energy: -577.916 where: short stacking energy: -240.649 Base-Backbone interact. energy: -1.374 local terms energy: -273.428220 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -52.438 flat angles C4'-P-C4' energy: -59.852 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -69.967 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -771.801187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.801187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.925221 (E_RNA) where: Base-Base interactions energy: -537.306 where: short stacking energy: -227.135 Base-Backbone interact. energy: 0.660 local terms energy: -244.279365 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -57.734 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -63.610 Dist. restrs. and SS energy: 9.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -765.517282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.517282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.103968 (E_RNA) where: Base-Base interactions energy: -525.565 where: short stacking energy: -208.362 Base-Backbone interact. energy: -1.582 local terms energy: -241.957373 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -59.878 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -54.264 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -730.204181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.204181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.193373 (E_RNA) where: Base-Base interactions energy: -511.033 where: short stacking energy: -212.252 Base-Backbone interact. energy: -0.318 local terms energy: -233.842690 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 14.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -723.212025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.212025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.662950 (E_RNA) where: Base-Base interactions energy: -510.598 where: short stacking energy: -199.616 Base-Backbone interact. energy: -0.513 local terms energy: -216.551497 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -659.987901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.987901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.794905 (E_RNA) where: Base-Base interactions energy: -467.970 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.984 local terms energy: -193.841212 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -47.823 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: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -610.908974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.908974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.221959 (E_RNA) where: Base-Base interactions energy: -429.255 where: short stacking energy: -170.794 Base-Backbone interact. energy: 0.454 local terms energy: -189.420399 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: 7.313 (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: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -635.675659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.675659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.276019 (E_RNA) where: Base-Base interactions energy: -441.179 where: short stacking energy: -175.339 Base-Backbone interact. energy: 3.135 local terms energy: -200.232342 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 2.600 (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: 12 Temperature: 1.300000 Total energy: -593.130355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.130355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.371059 (E_RNA) where: Base-Base interactions energy: -400.910 where: short stacking energy: -152.497 Base-Backbone interact. energy: -0.482 local terms energy: -196.979444 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -559.239791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.239791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.120432 (E_RNA) where: Base-Base interactions energy: -402.184 where: short stacking energy: -151.176 Base-Backbone interact. energy: -0.198 local terms energy: -165.738845 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -28.548 Dist. restrs. and SS energy: 8.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -851.284011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.284011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.650263 (E_RNA) where: Base-Base interactions energy: -594.360 where: short stacking energy: -249.244 Base-Backbone interact. energy: -0.993 local terms energy: -256.298077 where: bonds (distance) C4'-P energy: -51.121 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -66.984 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: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -796.479930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.479930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.180966 (E_RNA) where: Base-Base interactions energy: -548.433 where: short stacking energy: -215.711 Base-Backbone interact. energy: -0.799 local terms energy: -251.948385 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -61.427 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -54.394 Dist. restrs. and SS energy: 4.701 (S_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: -751.912117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.912117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.201804 (E_RNA) where: Base-Base interactions energy: -510.427 where: short stacking energy: -224.535 Base-Backbone interact. energy: -2.091 local terms energy: -247.683649 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -55.169 Dist. restrs. and SS energy: 8.290 (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: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -737.138451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.138451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.334509 (E_RNA) where: Base-Base interactions energy: -525.101 where: short stacking energy: -195.237 Base-Backbone interact. energy: -0.550 local terms energy: -217.392992 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.710 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -714.291042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.291042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.173037 (E_RNA) where: Base-Base interactions energy: -510.490 where: short stacking energy: -204.869 Base-Backbone interact. energy: -0.733 local terms energy: -215.949467 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -58.121 Dist. restrs. and SS energy: 12.882 (S_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: 13 Temperature: 1.150000 Total energy: -673.487872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.487872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.257358 (E_RNA) where: Base-Base interactions energy: -451.883 where: short stacking energy: -184.701 Base-Backbone interact. energy: -1.119 local terms energy: -227.255452 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -641.461756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.461756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.630811 (E_RNA) where: Base-Base interactions energy: -438.311 where: short stacking energy: -174.154 Base-Backbone interact. energy: 0.303 local terms energy: -207.623056 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -630.822655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.822655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.852338 (E_RNA) where: Base-Base interactions energy: -433.031 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.335 local terms energy: -203.485882 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -659.189696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.189696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.423836 (E_RNA) where: Base-Base interactions energy: -450.600 where: short stacking energy: -181.344 Base-Backbone interact. energy: 0.456 local terms energy: -213.279641 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -557.327436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.327436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.155668 (E_RNA) where: Base-Base interactions energy: -392.192 where: short stacking energy: -158.754 Base-Backbone interact. energy: -1.755 local terms energy: -178.208674 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -26.203 Dist. restrs. and SS energy: 14.828 (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: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -850.690683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.690683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.223485 (E_RNA) where: Base-Base interactions energy: -577.069 where: short stacking energy: -247.011 Base-Backbone interact. energy: 0.478 local terms energy: -274.632143 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -55.130 flat angles C4'-P-C4' energy: -58.458 flat angles P-C4'-P energy: -42.691 tors. eta vs tors. theta energy: -69.885 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -801.705222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.705222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.393253 (E_RNA) where: Base-Base interactions energy: -557.391 where: short stacking energy: -221.948 Base-Backbone interact. energy: -0.908 local terms energy: -249.094629 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -41.699 tors. eta vs tors. theta energy: -59.574 Dist. restrs. and SS energy: 5.688 (S_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: 14 Temperature: 1.000000 Total energy: -755.873374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.873374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.269130 (E_RNA) where: Base-Base interactions energy: -507.451 where: short stacking energy: -218.804 Base-Backbone interact. energy: -0.946 local terms energy: -258.872340 where: bonds (distance) C4'-P energy: -53.337 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -42.607 tors. eta vs tors. theta energy: -61.942 Dist. restrs. and SS energy: 11.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -708.855872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.855872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.818559 (E_RNA) where: Base-Base interactions energy: -487.982 where: short stacking energy: -186.123 Base-Backbone interact. energy: 2.463 local terms energy: -227.299560 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -55.590 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 3.963 (S_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: 14 Temperature: 1.100000 Total energy: -702.229775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.229775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.282166 (E_RNA) where: Base-Base interactions energy: -477.389 where: short stacking energy: -195.684 Base-Backbone interact. energy: 0.275 local terms energy: -233.168319 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -54.441 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 8.052 (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: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -688.039312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.039312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.838251 (E_RNA) where: Base-Base interactions energy: -484.913 where: short stacking energy: -189.422 Base-Backbone interact. energy: -0.910 local terms energy: -218.015445 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: 15.799 (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: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -651.388125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.388125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.444873 (E_RNA) where: Base-Base interactions energy: -443.589 where: short stacking energy: -169.614 Base-Backbone interact. energy: -1.196 local terms energy: -209.659927 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -631.176999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.176999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.045033 (E_RNA) where: Base-Base interactions energy: -427.691 where: short stacking energy: -165.061 Base-Backbone interact. energy: -1.723 local terms energy: -207.630992 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 5.868 (S_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: 14 Temperature: 1.300000 Total energy: -646.934490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.934490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.385257 (E_RNA) where: Base-Base interactions energy: -462.191 where: short stacking energy: -175.795 Base-Backbone interact. energy: 0.848 local terms energy: -187.042512 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -584.139020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.139020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.843773 (E_RNA) where: Base-Base interactions energy: -398.209 where: short stacking energy: -156.821 Base-Backbone interact. energy: 1.646 local terms energy: -195.280387 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -873.111351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.111351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.628125 (E_RNA) where: Base-Base interactions energy: -595.151 where: short stacking energy: -264.738 Base-Backbone interact. energy: -0.352 local terms energy: -278.125060 where: bonds (distance) C4'-P energy: -52.023 bonds (distance) P-C4' energy: -56.905 flat angles C4'-P-C4' energy: -53.523 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -75.604 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: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -775.795900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.795900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.945571 (E_RNA) where: Base-Base interactions energy: -534.796 where: short stacking energy: -230.160 Base-Backbone interact. energy: 0.513 local terms energy: -254.662030 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -55.796 flat angles C4'-P-C4' energy: -58.051 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -64.650 Dist. restrs. and SS energy: 13.150 (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: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -756.644309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.644309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.690752 (E_RNA) where: Base-Base interactions energy: -533.176 where: short stacking energy: -228.497 Base-Backbone interact. energy: -0.672 local terms energy: -226.843693 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -755.663804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.663804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.296134 (E_RNA) where: Base-Base interactions energy: -507.943 where: short stacking energy: -191.068 Base-Backbone interact. energy: -0.789 local terms energy: -249.564413 where: bonds (distance) C4'-P energy: -53.890 bonds (distance) P-C4' energy: -60.744 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -58.347 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -701.578567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.578567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.020333 (E_RNA) where: Base-Base interactions energy: -492.300 where: short stacking energy: -201.068 Base-Backbone interact. energy: -0.311 local terms energy: -215.408982 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: 6.442 (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: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -651.583424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.583424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.934667 (E_RNA) where: Base-Base interactions energy: -460.340 where: short stacking energy: -182.740 Base-Backbone interact. energy: -1.249 local terms energy: -204.345191 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 14.351 (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: 15 Temperature: 1.200000 Total energy: -650.200805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.200805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.321743 (E_RNA) where: Base-Base interactions energy: -439.240 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.786 local terms energy: -215.295371 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -638.220971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.220971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.509991 (E_RNA) where: Base-Base interactions energy: -446.952 where: short stacking energy: -165.214 Base-Backbone interact. energy: 0.729 local terms energy: -197.286568 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -658.539204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.539204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.807099 (E_RNA) where: Base-Base interactions energy: -455.801 where: short stacking energy: -183.805 Base-Backbone interact. energy: -0.933 local terms energy: -207.073702 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 5.268 (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: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -567.645673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.645673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.030835 (E_RNA) where: Base-Base interactions energy: -406.580 where: short stacking energy: -154.977 Base-Backbone interact. energy: 1.776 local terms energy: -174.226266 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: 11.385 (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: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -866.486345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.486345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.334593 (E_RNA) where: Base-Base interactions energy: -598.577 where: short stacking energy: -253.673 Base-Backbone interact. energy: 0.281 local terms energy: -270.038351 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -55.618 flat angles C4'-P-C4' energy: -56.809 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -69.110 Dist. restrs. and SS energy: 1.848 (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: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -748.940708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.940708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.226185 (E_RNA) where: Base-Base interactions energy: -520.730 where: short stacking energy: -221.274 Base-Backbone interact. energy: 1.443 local terms energy: -239.939851 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -57.950 Dist. restrs. and SS energy: 10.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -766.230907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.230907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.971719 (E_RNA) where: Base-Base interactions energy: -531.828 where: short stacking energy: -234.294 Base-Backbone interact. energy: 4.105 local terms energy: -242.248743 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -55.678 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -59.817 Dist. restrs. and SS energy: 3.741 (S_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: 16 Temperature: 1.050000 Total energy: -763.225395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.225395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.911664 (E_RNA) where: Base-Base interactions energy: -523.110 where: short stacking energy: -207.778 Base-Backbone interact. energy: -2.401 local terms energy: -245.401186 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -41.963 tors. eta vs tors. theta energy: -61.357 Dist. restrs. and SS energy: 7.686 (S_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: 16 Temperature: 1.100000 Total energy: -702.490945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.490945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.919442 (E_RNA) where: Base-Base interactions energy: -489.834 where: short stacking energy: -192.408 Base-Backbone interact. energy: -0.561 local terms energy: -215.524386 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 3.428 (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: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -687.991592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.991592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.556202 (E_RNA) where: Base-Base interactions energy: -491.836 where: short stacking energy: -196.906 Base-Backbone interact. energy: -0.838 local terms energy: -208.882600 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 13.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -689.353466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.353466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.614411 (E_RNA) where: Base-Base interactions energy: -492.723 where: short stacking energy: -182.583 Base-Backbone interact. energy: 3.335 local terms energy: -204.227019 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -53.603 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -663.133905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.133905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.567534 (E_RNA) where: Base-Base interactions energy: -446.206 where: short stacking energy: -178.285 Base-Backbone interact. energy: 0.959 local terms energy: -220.320115 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -47.141 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: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -607.727271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.727271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.140359 (E_RNA) where: Base-Base interactions energy: -415.621 where: short stacking energy: -162.569 Base-Backbone interact. energy: 0.964 local terms energy: -198.483676 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -652.354307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.354307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.178256 (E_RNA) where: Base-Base interactions energy: -459.922 where: short stacking energy: -178.737 Base-Backbone interact. energy: -1.590 local terms energy: -194.666481 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -45.025 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -870.655534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.655534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.148594 (E_RNA) where: Base-Base interactions energy: -594.923 where: short stacking energy: -252.411 Base-Backbone interact. energy: -0.422 local terms energy: -275.803064 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -56.997 flat angles C4'-P-C4' energy: -56.873 flat angles P-C4'-P energy: -41.999 tors. eta vs tors. theta energy: -72.583 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -785.208629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.208629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.184711 (E_RNA) where: Base-Base interactions energy: -530.836 where: short stacking energy: -220.310 Base-Backbone interact. energy: 0.033 local terms energy: -258.381762 where: bonds (distance) C4'-P energy: -55.018 bonds (distance) P-C4' energy: -55.297 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -59.467 Dist. restrs. and SS energy: 3.976 (S_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: -777.489057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.489057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.377559 (E_RNA) where: Base-Base interactions energy: -549.502 where: short stacking energy: -208.885 Base-Backbone interact. energy: -1.503 local terms energy: -235.372605 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -42.378 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 8.889 (S_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: 17 Temperature: 1.050000 Total energy: -769.856787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.856787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.291020 (E_RNA) where: Base-Base interactions energy: -527.485 where: short stacking energy: -205.641 Base-Backbone interact. energy: -0.873 local terms energy: -247.933234 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -58.750 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -56.457 Dist. restrs. and SS energy: 6.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -669.563002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.563002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.319036 (E_RNA) where: Base-Base interactions energy: -467.546 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.412 local terms energy: -205.361284 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 3.756 (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: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -704.512090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.512090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.088038 (E_RNA) where: Base-Base interactions energy: -474.979 where: short stacking energy: -185.097 Base-Backbone interact. energy: -1.434 local terms energy: -230.675203 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -53.855 flat angles C4'-P-C4' energy: -51.911 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -54.813 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -655.205061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.205061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.363626 (E_RNA) where: Base-Base interactions energy: -443.977 where: short stacking energy: -187.936 Base-Backbone interact. energy: -0.642 local terms energy: -230.745041 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 20.159 (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: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -648.949924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.949924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.227052 (E_RNA) where: Base-Base interactions energy: -441.434 where: short stacking energy: -179.958 Base-Backbone interact. energy: 0.382 local terms energy: -212.175200 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -589.841126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.841126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.506857 (E_RNA) where: Base-Base interactions energy: -408.570 where: short stacking energy: -176.071 Base-Backbone interact. energy: 1.569 local terms energy: -197.505120 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 14.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -634.296587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.296587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.418231 (E_RNA) where: Base-Base interactions energy: -449.519 where: short stacking energy: -182.708 Base-Backbone interact. energy: -2.541 local terms energy: -186.358181 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 4.122 (S_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: -887.166242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.166242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.670496 (E_RNA) where: Base-Base interactions energy: -604.896 where: short stacking energy: -244.378 Base-Backbone interact. energy: -0.947 local terms energy: -281.827855 where: bonds (distance) C4'-P energy: -60.406 bonds (distance) P-C4' energy: -54.136 flat angles C4'-P-C4' energy: -60.116 flat angles P-C4'-P energy: -41.773 tors. eta vs tors. theta energy: -65.396 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: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -797.573904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.573904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.759710 (E_RNA) where: Base-Base interactions energy: -546.554 where: short stacking energy: -222.782 Base-Backbone interact. energy: -0.630 local terms energy: -256.460999 where: bonds (distance) C4'-P energy: -51.690 bonds (distance) P-C4' energy: -52.295 flat angles C4'-P-C4' energy: -56.137 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -61.535 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -763.640486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.640486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.083993 (E_RNA) where: Base-Base interactions energy: -523.953 where: short stacking energy: -213.966 Base-Backbone interact. energy: -1.168 local terms energy: -245.093225 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -59.049 Dist. restrs. and SS energy: 6.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -741.368318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.368318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.779303 (E_RNA) where: Base-Base interactions energy: -512.196 where: short stacking energy: -208.847 Base-Backbone interact. energy: 0.338 local terms energy: -234.921733 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -56.927 Dist. restrs. and SS energy: 5.411 (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: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -742.124004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.124004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.574247 (E_RNA) where: Base-Base interactions energy: -513.377 where: short stacking energy: -206.851 Base-Backbone interact. energy: 1.932 local terms energy: -232.128558 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -62.232 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -672.169095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.169095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.606556 (E_RNA) where: Base-Base interactions energy: -454.107 where: short stacking energy: -179.703 Base-Backbone interact. energy: -1.078 local terms energy: -226.421155 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 9.437 (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: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -668.897687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.897687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.147140 (E_RNA) where: Base-Base interactions energy: -479.163 where: short stacking energy: -185.865 Base-Backbone interact. energy: -1.163 local terms energy: -204.821077 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -53.656 Dist. restrs. and SS energy: 16.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -644.681943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.681943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.280525 (E_RNA) where: Base-Base interactions energy: -472.614 where: short stacking energy: -196.823 Base-Backbone interact. energy: -1.165 local terms energy: -176.501518 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -653.202290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.202290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.753766 (E_RNA) where: Base-Base interactions energy: -445.165 where: short stacking energy: -172.958 Base-Backbone interact. energy: -1.902 local terms energy: -210.686982 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -582.012260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.012260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.211249 (E_RNA) where: Base-Base interactions energy: -395.279 where: short stacking energy: -143.909 Base-Backbone interact. energy: -1.811 local terms energy: -193.121640 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 8.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -876.484551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.484551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.478560 (E_RNA) where: Base-Base interactions energy: -612.459 where: short stacking energy: -251.616 Base-Backbone interact. energy: -1.076 local terms energy: -263.942876 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -54.859 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -70.706 Dist. restrs. and SS energy: 0.994 (S_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: 19 Temperature: 0.950000 Total energy: -793.361708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.361708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.052072 (E_RNA) where: Base-Base interactions energy: -535.717 where: short stacking energy: -220.698 Base-Backbone interact. energy: -1.138 local terms energy: -261.197543 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -55.704 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -62.635 Dist. restrs. and SS energy: 4.690 (S_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: 19 Temperature: 1.000000 Total energy: -771.193909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.193909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.282817 (E_RNA) where: Base-Base interactions energy: -523.944 where: short stacking energy: -203.179 Base-Backbone interact. energy: 0.126 local terms energy: -251.464259 where: bonds (distance) C4'-P energy: -56.425 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -57.200 Dist. restrs. and SS energy: 4.089 (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: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -763.346091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.346091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.572442 (E_RNA) where: Base-Base interactions energy: -527.083 where: short stacking energy: -199.676 Base-Backbone interact. energy: -0.036 local terms energy: -242.453675 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -55.027 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -39.681 tors. eta vs tors. theta energy: -59.767 Dist. restrs. and SS energy: 6.226 (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: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -739.627356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.627356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.575093 (E_RNA) where: Base-Base interactions energy: -499.448 where: short stacking energy: -198.878 Base-Backbone interact. energy: 1.024 local terms energy: -243.150887 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -58.649 flat angles P-C4'-P energy: -41.875 tors. eta vs tors. theta energy: -62.342 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -690.258509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.258509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.615484 (E_RNA) where: Base-Base interactions energy: -472.390 where: short stacking energy: -185.690 Base-Backbone interact. energy: -0.497 local terms energy: -222.719379 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -668.320263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.320263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.618734 (E_RNA) where: Base-Base interactions energy: -473.298 where: short stacking energy: -188.553 Base-Backbone interact. energy: -0.348 local terms energy: -207.976916 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 13.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -634.951053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.951053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.280657 (E_RNA) where: Base-Base interactions energy: -449.460 where: short stacking energy: -164.208 Base-Backbone interact. energy: 0.709 local terms energy: -189.528889 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -650.452788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.452788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.677582 (E_RNA) where: Base-Base interactions energy: -470.753 where: short stacking energy: -175.897 Base-Backbone interact. energy: -0.504 local terms energy: -181.447360 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -556.892599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.892599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.591955 (E_RNA) where: Base-Base interactions energy: -387.086 where: short stacking energy: -151.295 Base-Backbone interact. energy: -0.218 local terms energy: -182.288281 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 12.699 (S_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: 20 Temperature: 0.900000 Total energy: -871.617105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.617105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.855277 (E_RNA) where: Base-Base interactions energy: -596.327 where: short stacking energy: -244.483 Base-Backbone interact. energy: -0.201 local terms energy: -276.327167 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -59.992 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -44.078 tors. eta vs tors. theta energy: -70.267 Dist. restrs. and SS energy: 1.238 (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: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -808.006049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.006049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.898996 (E_RNA) where: Base-Base interactions energy: -550.382 where: short stacking energy: -222.431 Base-Backbone interact. energy: -0.775 local terms energy: -260.742118 where: bonds (distance) C4'-P energy: -51.784 bonds (distance) P-C4' energy: -56.396 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -60.644 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -783.698963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.698963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.469853 (E_RNA) where: Base-Base interactions energy: -534.226 where: short stacking energy: -197.491 Base-Backbone interact. energy: -0.828 local terms energy: -251.416570 where: bonds (distance) C4'-P energy: -48.765 bonds (distance) P-C4' energy: -56.521 flat angles C4'-P-C4' energy: -48.049 flat angles P-C4'-P energy: -40.290 tors. eta vs tors. theta energy: -57.792 Dist. restrs. and SS energy: 2.771 (S_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: 20 Temperature: 1.050000 Total energy: -741.352919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.352919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.275949 (E_RNA) where: Base-Base interactions energy: -515.518 where: short stacking energy: -209.654 Base-Backbone interact. energy: -0.465 local terms energy: -229.292385 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -742.569274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.569274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.748869 (E_RNA) where: Base-Base interactions energy: -514.706 where: short stacking energy: -205.061 Base-Backbone interact. energy: 3.400 local terms energy: -234.442921 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -52.196 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -55.481 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -686.240379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.240379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.147708 (E_RNA) where: Base-Base interactions energy: -469.081 where: short stacking energy: -185.345 Base-Backbone interact. energy: -0.737 local terms energy: -219.329891 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -691.376902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.376902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.274224 (E_RNA) where: Base-Base interactions energy: -462.510 where: short stacking energy: -196.401 Base-Backbone interact. energy: -1.115 local terms energy: -234.648982 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -57.109 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -597.751482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.751482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.965486 (E_RNA) where: Base-Base interactions energy: -407.303 where: short stacking energy: -165.044 Base-Backbone interact. energy: 0.795 local terms energy: -207.457483 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 16.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -622.583421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.583421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.581048 (E_RNA) where: Base-Base interactions energy: -434.656 where: short stacking energy: -162.751 Base-Backbone interact. energy: -1.184 local terms energy: -190.741504 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -574.493720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.493720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.733050 (E_RNA) where: Base-Base interactions energy: -400.204 where: short stacking energy: -155.533 Base-Backbone interact. energy: -0.406 local terms energy: -187.123248 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 13.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -878.099879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.099879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.226932 (E_RNA) where: Base-Base interactions energy: -594.646 where: short stacking energy: -252.049 Base-Backbone interact. energy: -0.332 local terms energy: -284.248873 where: bonds (distance) C4'-P energy: -59.649 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -45.211 tors. eta vs tors. theta energy: -76.985 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -810.068040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.068040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.153847 (E_RNA) where: Base-Base interactions energy: -560.317 where: short stacking energy: -224.759 Base-Backbone interact. energy: -0.902 local terms energy: -251.934965 where: bonds (distance) C4'-P energy: -53.384 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -65.805 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -763.876249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.876249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.885889 (E_RNA) where: Base-Base interactions energy: -538.983 where: short stacking energy: -213.224 Base-Backbone interact. energy: 0.292 local terms energy: -227.194422 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -53.925 Dist. restrs. and SS energy: 2.010 (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: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -769.751144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.751144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.736812 (E_RNA) where: Base-Base interactions energy: -518.496 where: short stacking energy: -216.156 Base-Backbone interact. energy: -0.676 local terms energy: -252.564650 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -52.548 flat angles C4'-P-C4' energy: -57.122 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -65.044 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -720.814179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.814179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.790263 (E_RNA) where: Base-Base interactions energy: -508.580 where: short stacking energy: -209.489 Base-Backbone interact. energy: -0.801 local terms energy: -215.408881 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: 3.976 (S_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: 21 Temperature: 1.150000 Total energy: -698.048534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.048534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.851072 (E_RNA) where: Base-Base interactions energy: -488.186 where: short stacking energy: -205.564 Base-Backbone interact. energy: -0.195 local terms energy: -214.470297 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -53.588 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -58.629 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -657.955477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.955477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.754982 (E_RNA) where: Base-Base interactions energy: -464.298 where: short stacking energy: -179.697 Base-Backbone interact. energy: -0.253 local terms energy: -199.203421 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -665.904228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.904228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.149623 (E_RNA) where: Base-Base interactions energy: -454.039 where: short stacking energy: -179.292 Base-Backbone interact. energy: -1.089 local terms energy: -212.022476 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 1.245 (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: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -606.181012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.181012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.392472 (E_RNA) where: Base-Base interactions energy: -418.953 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.580 local terms energy: -199.858933 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -53.370 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 13.211 (S_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: 21 Temperature: 1.350000 Total energy: -581.889162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.889162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.053126 (E_RNA) where: Base-Base interactions energy: -391.931 where: short stacking energy: -149.636 Base-Backbone interact. energy: -0.240 local terms energy: -199.882506 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 10.164 (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: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -874.495034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.495034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.395985 (E_RNA) where: Base-Base interactions energy: -595.386 where: short stacking energy: -246.802 Base-Backbone interact. energy: 0.024 local terms energy: -280.034873 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -55.344 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -47.476 tors. eta vs tors. theta energy: -75.862 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: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -834.663099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.663099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.138242 (E_RNA) where: Base-Base interactions energy: -585.465 where: short stacking energy: -239.501 Base-Backbone interact. energy: -0.736 local terms energy: -249.937460 where: bonds (distance) C4'-P energy: -52.112 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -65.875 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -776.927763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.927763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.669285 (E_RNA) where: Base-Base interactions energy: -535.726 where: short stacking energy: -218.211 Base-Backbone interact. energy: -1.031 local terms energy: -243.912958 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -56.954 flat angles P-C4'-P energy: -40.722 tors. eta vs tors. theta energy: -56.821 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -782.703370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.703370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.549654 (E_RNA) where: Base-Base interactions energy: -537.771 where: short stacking energy: -214.928 Base-Backbone interact. energy: -2.577 local terms energy: -244.201987 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -54.323 flat angles C4'-P-C4' energy: -53.379 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -63.992 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: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -724.386952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.386952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.445556 (E_RNA) where: Base-Base interactions energy: -500.405 where: short stacking energy: -208.708 Base-Backbone interact. energy: -1.473 local terms energy: -229.567349 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -57.461 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -706.783473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.783473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.854439 (E_RNA) where: Base-Base interactions energy: -486.498 where: short stacking energy: -194.613 Base-Backbone interact. energy: 2.784 local terms energy: -225.140411 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -60.558 Dist. restrs. and SS energy: 2.071 (S_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: -697.459835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.459835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.200084 (E_RNA) where: Base-Base interactions energy: -490.936 where: short stacking energy: -183.582 Base-Backbone interact. energy: -0.639 local terms energy: -207.625040 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -49.726 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: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -621.459881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.459881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.928074 (E_RNA) where: Base-Base interactions energy: -431.553 where: short stacking energy: -168.800 Base-Backbone interact. energy: -0.506 local terms energy: -199.868772 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 10.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -598.256805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.256805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.558640 (E_RNA) where: Base-Base interactions energy: -406.493 where: short stacking energy: -162.848 Base-Backbone interact. energy: -1.446 local terms energy: -200.620520 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 10.302 (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: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -541.094861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.094861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.755797 (E_RNA) where: Base-Base interactions energy: -358.342 where: short stacking energy: -143.388 Base-Backbone interact. energy: -0.616 local terms energy: -194.368530 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 11.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -876.903953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.903953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.764268 (E_RNA) where: Base-Base interactions energy: -606.500 where: short stacking energy: -270.581 Base-Backbone interact. energy: 0.218 local terms energy: -271.482894 where: bonds (distance) C4'-P energy: -53.158 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -56.806 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -77.194 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -853.444685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.444685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.507344 (E_RNA) where: Base-Base interactions energy: -593.246 where: short stacking energy: -235.874 Base-Backbone interact. energy: 1.784 local terms energy: -264.045059 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -55.154 flat angles C4'-P-C4' energy: -60.404 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -67.466 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -778.509367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.509367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.925998 (E_RNA) where: Base-Base interactions energy: -532.295 where: short stacking energy: -220.522 Base-Backbone interact. energy: -1.332 local terms energy: -247.298730 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -59.875 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -757.980533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.980533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.418476 (E_RNA) where: Base-Base interactions energy: -525.824 where: short stacking energy: -209.474 Base-Backbone interact. energy: -2.820 local terms energy: -232.774890 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -59.820 Dist. restrs. and SS energy: 3.438 (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: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -777.632953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.632953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.107020 (E_RNA) where: Base-Base interactions energy: -535.144 where: short stacking energy: -224.212 Base-Backbone interact. energy: 1.784 local terms energy: -246.747208 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -54.189 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -55.521 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: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -724.242868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.242868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.403971 (E_RNA) where: Base-Base interactions energy: -496.996 where: short stacking energy: -197.521 Base-Backbone interact. energy: 0.529 local terms energy: -228.936394 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -56.888 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: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -684.801820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.801820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.490575 (E_RNA) where: Base-Base interactions energy: -466.428 where: short stacking energy: -192.518 Base-Backbone interact. energy: -1.061 local terms energy: -221.001294 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 3.689 (S_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: -614.185512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.185512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.334104 (E_RNA) where: Base-Base interactions energy: -432.297 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.743 local terms energy: -197.293973 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 16.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -627.860407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.860407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.987584 (E_RNA) where: Base-Base interactions energy: -443.936 where: short stacking energy: -172.456 Base-Backbone interact. energy: -1.021 local terms energy: -194.339253 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 10.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -584.029853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.029853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.102581 (E_RNA) where: Base-Base interactions energy: -402.404 where: short stacking energy: -146.860 Base-Backbone interact. energy: -0.434 local terms energy: -186.264776 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 5.073 (S_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: 24 Temperature: 0.900000 Total energy: -884.909067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.909067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.810429 (E_RNA) where: Base-Base interactions energy: -610.500 where: short stacking energy: -266.121 Base-Backbone interact. energy: -0.799 local terms energy: -274.511464 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -40.467 tors. eta vs tors. theta energy: -79.876 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: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -830.007609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.007609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.028646 (E_RNA) where: Base-Base interactions energy: -556.297 where: short stacking energy: -219.187 Base-Backbone interact. energy: -0.969 local terms energy: -274.763246 where: bonds (distance) C4'-P energy: -57.123 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -58.559 flat angles P-C4'-P energy: -41.137 tors. eta vs tors. theta energy: -63.072 Dist. restrs. and SS energy: 2.021 (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: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -748.371159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.371159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.143178 (E_RNA) where: Base-Base interactions energy: -512.958 where: short stacking energy: -208.556 Base-Backbone interact. energy: -0.911 local terms energy: -241.273847 where: bonds (distance) C4'-P energy: -58.043 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -59.694 Dist. restrs. and SS energy: 6.772 (S_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: -789.004168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.004168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.208954 (E_RNA) where: Base-Base interactions energy: -538.906 where: short stacking energy: -226.167 Base-Backbone interact. energy: 4.164 local terms energy: -258.466631 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -70.866 Dist. restrs. and SS energy: 4.205 (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: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -765.592492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.592492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.720487 (E_RNA) where: Base-Base interactions energy: -539.666 where: short stacking energy: -228.932 Base-Backbone interact. energy: -1.672 local terms energy: -226.382830 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -60.821 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -713.271127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.271127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.430697 (E_RNA) where: Base-Base interactions energy: -493.665 where: short stacking energy: -191.665 Base-Backbone interact. energy: -0.612 local terms energy: -221.154389 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -52.873 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: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -666.144189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.144189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.938632 (E_RNA) where: Base-Base interactions energy: -471.423 where: short stacking energy: -192.927 Base-Backbone interact. energy: 0.644 local terms energy: -198.159827 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -614.913798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.913798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.149601 (E_RNA) where: Base-Base interactions energy: -433.518 where: short stacking energy: -166.048 Base-Backbone interact. energy: 3.193 local terms energy: -193.824038 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 9.236 (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: 24 Temperature: 1.300000 Total energy: -639.271428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.271428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.541058 (E_RNA) where: Base-Base interactions energy: -453.138 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.523 local terms energy: -189.641879 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -556.078212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.078212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.184665 (E_RNA) where: Base-Base interactions energy: -389.042 where: short stacking energy: -146.260 Base-Backbone interact. energy: -0.510 local terms energy: -180.632728 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 14.106 (S_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: 25 Temperature: 0.900000 Total energy: -894.576121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.576121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.378976 (E_RNA) where: Base-Base interactions energy: -614.149 where: short stacking energy: -254.151 Base-Backbone interact. energy: -0.179 local terms energy: -281.051417 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -53.685 flat angles C4'-P-C4' energy: -59.384 flat angles P-C4'-P energy: -44.272 tors. eta vs tors. theta energy: -83.732 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -841.022661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.022661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.033115 (E_RNA) where: Base-Base interactions energy: -595.636 where: short stacking energy: -224.043 Base-Backbone interact. energy: 2.624 local terms energy: -250.020830 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -60.368 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -58.013 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -755.483154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.483154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.265388 (E_RNA) where: Base-Base interactions energy: -508.513 where: short stacking energy: -196.790 Base-Backbone interact. energy: 0.372 local terms energy: -250.124038 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -65.100 Dist. restrs. and SS energy: 2.782 (S_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: -775.957916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.957916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.722112 (E_RNA) where: Base-Base interactions energy: -549.165 where: short stacking energy: -227.551 Base-Backbone interact. energy: -0.934 local terms energy: -229.638376 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -55.517 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -63.112 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -753.247346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.247346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.380039 (E_RNA) where: Base-Base interactions energy: -504.743 where: short stacking energy: -199.403 Base-Backbone interact. energy: 3.822 local terms energy: -253.458791 where: bonds (distance) C4'-P energy: -57.551 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -53.156 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -57.650 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -715.400326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.400326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.639211 (E_RNA) where: Base-Base interactions energy: -486.756 where: short stacking energy: -193.421 Base-Backbone interact. energy: 0.425 local terms energy: -231.670689 where: bonds (distance) C4'-P energy: -51.342 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 2.239 (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: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -657.004994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.004994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.802696 (E_RNA) where: Base-Base interactions energy: -447.833 where: short stacking energy: -179.583 Base-Backbone interact. energy: -0.537 local terms energy: -211.432876 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -652.237334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.237334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.494180 (E_RNA) where: Base-Base interactions energy: -434.475 where: short stacking energy: -182.743 Base-Backbone interact. energy: -0.496 local terms energy: -229.523210 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -40.478 tors. eta vs tors. theta energy: -57.474 Dist. restrs. and SS energy: 12.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -616.366404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.366404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.534754 (E_RNA) where: Base-Base interactions energy: -436.146 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.277 local terms energy: -191.111905 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 11.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -563.398148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.398148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.113258 (E_RNA) where: Base-Base interactions energy: -393.829 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.649 local terms energy: -176.634900 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -888.944265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.944265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.729178 (E_RNA) where: Base-Base interactions energy: -601.411 where: short stacking energy: -253.580 Base-Backbone interact. energy: -0.357 local terms energy: -287.960991 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -56.986 flat angles C4'-P-C4' energy: -61.352 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -76.603 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: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -838.093059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.093059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.269014 (E_RNA) where: Base-Base interactions energy: -573.112 where: short stacking energy: -237.654 Base-Backbone interact. energy: -0.830 local terms energy: -266.327016 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -56.007 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -65.781 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -799.015407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.015407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.891522 (E_RNA) where: Base-Base interactions energy: -541.731 where: short stacking energy: -215.964 Base-Backbone interact. energy: -1.497 local terms energy: -258.663875 where: bonds (distance) C4'-P energy: -56.420 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -56.960 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -63.609 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -738.173470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.173470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.203404 (E_RNA) where: Base-Base interactions energy: -494.675 where: short stacking energy: -200.007 Base-Backbone interact. energy: -0.867 local terms energy: -251.662133 where: bonds (distance) C4'-P energy: -50.190 bonds (distance) P-C4' energy: -52.865 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -56.375 Dist. restrs. and SS energy: 9.030 (S_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: 26 Temperature: 1.100000 Total energy: -768.294500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.294500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.921920 (E_RNA) where: Base-Base interactions energy: -526.794 where: short stacking energy: -209.754 Base-Backbone interact. energy: -1.423 local terms energy: -240.705658 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -41.518 tors. eta vs tors. theta energy: -67.389 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -740.465407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.465407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.636925 (E_RNA) where: Base-Base interactions energy: -524.635 where: short stacking energy: -209.296 Base-Backbone interact. energy: -0.842 local terms energy: -222.160335 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -59.461 Dist. restrs. and SS energy: 7.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -669.762737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.762737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.909993 (E_RNA) where: Base-Base interactions energy: -462.044 where: short stacking energy: -189.843 Base-Backbone interact. energy: -1.027 local terms energy: -212.112357 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -647.315202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.315202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.875289 (E_RNA) where: Base-Base interactions energy: -448.429 where: short stacking energy: -173.119 Base-Backbone interact. energy: 2.669 local terms energy: -203.114905 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -629.772467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.772467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.364666 (E_RNA) where: Base-Base interactions energy: -440.687 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.838 local terms energy: -198.840427 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 10.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -628.544096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.544096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.883148 (E_RNA) where: Base-Base interactions energy: -433.929 where: short stacking energy: -174.333 Base-Backbone interact. energy: -0.126 local terms energy: -203.827926 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 9.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -883.384186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.384186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.919997 (E_RNA) where: Base-Base interactions energy: -607.889 where: short stacking energy: -257.714 Base-Backbone interact. energy: -0.324 local terms energy: -276.707113 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -53.686 flat angles C4'-P-C4' energy: -63.075 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -73.400 Dist. restrs. and SS energy: 1.536 (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: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -817.468263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.468263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.837983 (E_RNA) where: Base-Base interactions energy: -554.917 where: short stacking energy: -232.096 Base-Backbone interact. energy: -1.373 local terms energy: -265.547530 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -40.659 tors. eta vs tors. theta energy: -69.991 Dist. restrs. and SS energy: 4.370 (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: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -817.483198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.483198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.923265 (E_RNA) where: Base-Base interactions energy: -573.955 where: short stacking energy: -226.250 Base-Backbone interact. energy: -1.245 local terms energy: -244.723233 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -65.448 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -778.502868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.502868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.677327 (E_RNA) where: Base-Base interactions energy: -536.026 where: short stacking energy: -219.674 Base-Backbone interact. energy: -1.329 local terms energy: -242.322010 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -55.745 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -62.333 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -712.662496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.662496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.479596 (E_RNA) where: Base-Base interactions energy: -491.071 where: short stacking energy: -189.345 Base-Backbone interact. energy: -0.941 local terms energy: -223.467269 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -58.112 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -750.742701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.742701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.565044 (E_RNA) where: Base-Base interactions energy: -520.095 where: short stacking energy: -202.853 Base-Backbone interact. energy: -1.250 local terms energy: -231.219795 where: bonds (distance) C4'-P energy: -51.225 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -55.635 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -702.447165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.447165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.500484 (E_RNA) where: Base-Base interactions energy: -497.444 where: short stacking energy: -197.969 Base-Backbone interact. energy: -1.041 local terms energy: -209.015349 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -55.467 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -645.132948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.132948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.291474 (E_RNA) where: Base-Base interactions energy: -444.304 where: short stacking energy: -178.417 Base-Backbone interact. energy: 0.373 local terms energy: -204.360469 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -627.715629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.715629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.690228 (E_RNA) where: Base-Base interactions energy: -408.828 where: short stacking energy: -159.404 Base-Backbone interact. energy: -1.141 local terms energy: -222.721314 where: bonds (distance) C4'-P energy: -51.585 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 4.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -621.416015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.416015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.482479 (E_RNA) where: Base-Base interactions energy: -422.368 where: short stacking energy: -159.958 Base-Backbone interact. energy: 0.100 local terms energy: -204.214482 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 5.066 (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: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -872.784249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.784249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.010514 (E_RNA) where: Base-Base interactions energy: -593.663 where: short stacking energy: -241.942 Base-Backbone interact. energy: -0.422 local terms energy: -279.926199 where: bonds (distance) C4'-P energy: -51.517 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -59.172 flat angles P-C4'-P energy: -45.697 tors. eta vs tors. theta energy: -76.147 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -817.643131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.643131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.478818 (E_RNA) where: Base-Base interactions energy: -552.595 where: short stacking energy: -229.885 Base-Backbone interact. energy: -3.073 local terms energy: -264.810429 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -57.011 flat angles C4'-P-C4' energy: -55.506 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -74.222 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -812.739342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.739342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.139069 (E_RNA) where: Base-Base interactions energy: -563.521 where: short stacking energy: -224.666 Base-Backbone interact. energy: -0.323 local terms energy: -251.295259 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -55.046 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -61.483 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -792.606257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.606257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.814755 (E_RNA) where: Base-Base interactions energy: -543.271 where: short stacking energy: -224.815 Base-Backbone interact. energy: -1.424 local terms energy: -250.713930 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -57.765 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -741.401248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.401248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.511313 (E_RNA) where: Base-Base interactions energy: -518.004 where: short stacking energy: -199.092 Base-Backbone interact. energy: -0.069 local terms energy: -224.437883 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -59.562 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -721.745532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.745532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.977856 (E_RNA) where: Base-Base interactions energy: -485.344 where: short stacking energy: -180.357 Base-Backbone interact. energy: -0.578 local terms energy: -237.055768 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -43.458 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -682.770660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.770660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.563130 (E_RNA) where: Base-Base interactions energy: -475.497 where: short stacking energy: -172.602 Base-Backbone interact. energy: -0.735 local terms energy: -209.331130 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -647.455541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.455541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.179711 (E_RNA) where: Base-Base interactions energy: -461.734 where: short stacking energy: -172.780 Base-Backbone interact. energy: 0.448 local terms energy: -188.893146 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -651.097691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.097691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.758238 (E_RNA) where: Base-Base interactions energy: -469.286 where: short stacking energy: -190.481 Base-Backbone interact. energy: 4.542 local terms energy: -194.014561 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: 7.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -596.098978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.098978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.813665 (E_RNA) where: Base-Base interactions energy: -391.159 where: short stacking energy: -165.480 Base-Backbone interact. energy: -1.812 local terms energy: -214.842609 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 11.715 (S_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: 29 Temperature: 0.900000 Total energy: -878.280398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.280398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.433351 (E_RNA) where: Base-Base interactions energy: -591.549 where: short stacking energy: -255.590 Base-Backbone interact. energy: -0.190 local terms energy: -288.694105 where: bonds (distance) C4'-P energy: -54.084 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -60.012 flat angles P-C4'-P energy: -44.841 tors. eta vs tors. theta energy: -75.119 Dist. restrs. and SS energy: 2.153 (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: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -830.487425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.487425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.765921 (E_RNA) where: Base-Base interactions energy: -583.121 where: short stacking energy: -238.361 Base-Backbone interact. energy: -0.590 local terms energy: -249.390726 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -59.514 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -68.479 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -809.514124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.514124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.308200 (E_RNA) where: Base-Base interactions energy: -550.864 where: short stacking energy: -215.685 Base-Backbone interact. energy: -0.484 local terms energy: -262.960306 where: bonds (distance) C4'-P energy: -54.897 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -66.393 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -797.477499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.477499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.030807 (E_RNA) where: Base-Base interactions energy: -549.610 where: short stacking energy: -222.986 Base-Backbone interact. energy: -1.203 local terms energy: -247.217054 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -51.096 flat angles C4'-P-C4' energy: -57.970 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -59.647 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -766.174036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.174036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.300206 (E_RNA) where: Base-Base interactions energy: -521.659 where: short stacking energy: -213.585 Base-Backbone interact. energy: -1.285 local terms energy: -247.711139 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -56.938 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -66.294 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -693.984301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.984301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.806941 (E_RNA) where: Base-Base interactions energy: -483.132 where: short stacking energy: -184.572 Base-Backbone interact. energy: -0.166 local terms energy: -213.509055 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -704.527318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.527318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.208261 (E_RNA) where: Base-Base interactions energy: -467.798 where: short stacking energy: -195.145 Base-Backbone interact. energy: -0.657 local terms energy: -239.752548 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -56.923 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -646.836159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.836159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.448821 (E_RNA) where: Base-Base interactions energy: -448.663 where: short stacking energy: -167.960 Base-Backbone interact. energy: 0.115 local terms energy: -204.900793 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 6.613 (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: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -615.421920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.421920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.925196 (E_RNA) where: Base-Base interactions energy: -428.719 where: short stacking energy: -162.055 Base-Backbone interact. energy: 0.214 local terms energy: -195.420159 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 8.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -601.980660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.980660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.830111 (E_RNA) where: Base-Base interactions energy: -417.285 where: short stacking energy: -149.877 Base-Backbone interact. energy: 0.095 local terms energy: -187.639603 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 2.849 (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: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -860.012278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.012278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.746774 (E_RNA) where: Base-Base interactions energy: -598.806 where: short stacking energy: -238.677 Base-Backbone interact. energy: -0.605 local terms energy: -261.336374 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -59.698 flat angles P-C4'-P energy: -47.902 tors. eta vs tors. theta energy: -65.793 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -836.025746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.025746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.303534 (E_RNA) where: Base-Base interactions energy: -569.087 where: short stacking energy: -221.882 Base-Backbone interact. energy: -0.303 local terms energy: -268.912708 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -60.182 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -68.361 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -795.884672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.884672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.916207 (E_RNA) where: Base-Base interactions energy: -575.794 where: short stacking energy: -233.928 Base-Backbone interact. energy: 2.189 local terms energy: -225.311151 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -63.241 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -816.294228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.294228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.008835 (E_RNA) where: Base-Base interactions energy: -569.291 where: short stacking energy: -237.172 Base-Backbone interact. energy: -1.142 local terms energy: -246.575556 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -63.222 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: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -772.807612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.807612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.417689 (E_RNA) where: Base-Base interactions energy: -522.170 where: short stacking energy: -202.690 Base-Backbone interact. energy: -0.884 local terms energy: -251.936625 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -60.043 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -728.838317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.838317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.222026 (E_RNA) where: Base-Base interactions energy: -495.061 where: short stacking energy: -202.502 Base-Backbone interact. energy: -1.489 local terms energy: -234.672401 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -57.430 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -719.859953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.859953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.388381 (E_RNA) where: Base-Base interactions energy: -508.518 where: short stacking energy: -192.653 Base-Backbone interact. energy: -0.620 local terms energy: -214.250156 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -53.928 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -645.104026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.104026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.237069 (E_RNA) where: Base-Base interactions energy: -450.155 where: short stacking energy: -189.613 Base-Backbone interact. energy: -0.432 local terms energy: -199.650257 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 5.133 (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: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -627.991587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.991587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.684785 (E_RNA) where: Base-Base interactions energy: -419.132 where: short stacking energy: -166.781 Base-Backbone interact. energy: 1.840 local terms energy: -219.392431 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 8.693 (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: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -633.164890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.164890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.688243 (E_RNA) where: Base-Base interactions energy: -447.328 where: short stacking energy: -180.672 Base-Backbone interact. energy: -0.661 local terms energy: -191.698793 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 6.523 (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: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -904.073124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.073124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.277345 (E_RNA) where: Base-Base interactions energy: -614.238 where: short stacking energy: -248.973 Base-Backbone interact. energy: -0.290 local terms energy: -291.749549 where: bonds (distance) C4'-P energy: -53.296 bonds (distance) P-C4' energy: -58.001 flat angles C4'-P-C4' energy: -54.906 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -85.148 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -812.773142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.773142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.586871 (E_RNA) where: Base-Base interactions energy: -559.869 where: short stacking energy: -224.106 Base-Backbone interact. energy: 0.844 local terms energy: -256.561386 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -58.651 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -67.004 Dist. restrs. and SS energy: 2.814 (S_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: 31 Temperature: 1.000000 Total energy: -812.586515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.586515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.766219 (E_RNA) where: Base-Base interactions energy: -561.315 where: short stacking energy: -238.406 Base-Backbone interact. energy: -1.554 local terms energy: -253.896242 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -62.421 Dist. restrs. and SS energy: 4.180 (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: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -827.909330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.909330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.232598 (E_RNA) where: Base-Base interactions energy: -574.130 where: short stacking energy: -244.023 Base-Backbone interact. energy: -0.948 local terms energy: -254.154508 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -71.894 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -773.094360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.094360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.164044 (E_RNA) where: Base-Base interactions energy: -540.216 where: short stacking energy: -214.364 Base-Backbone interact. energy: -1.032 local terms energy: -233.916274 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -61.022 Dist. restrs. and SS energy: 2.070 (S_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: 31 Temperature: 1.150000 Total energy: -716.201421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.201421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.710646 (E_RNA) where: Base-Base interactions energy: -482.908 where: short stacking energy: -185.691 Base-Backbone interact. energy: -1.353 local terms energy: -236.449145 where: bonds (distance) C4'-P energy: -53.466 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -698.115126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.115126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.891886 (E_RNA) where: Base-Base interactions energy: -499.751 where: short stacking energy: -201.626 Base-Backbone interact. energy: -0.628 local terms energy: -203.512475 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -60.071 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -645.958583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.958583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.145956 (E_RNA) where: Base-Base interactions energy: -438.088 where: short stacking energy: -171.736 Base-Backbone interact. energy: -0.448 local terms energy: -211.609367 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -634.508988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.508988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.383500 (E_RNA) where: Base-Base interactions energy: -429.889 where: short stacking energy: -173.614 Base-Backbone interact. energy: -0.700 local terms energy: -207.795169 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -55.292 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 3.875 (S_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: 31 Temperature: 1.350000 Total energy: -606.556597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.556597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.265327 (E_RNA) where: Base-Base interactions energy: -416.610 where: short stacking energy: -154.222 Base-Backbone interact. energy: 2.232 local terms energy: -202.597165 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 7.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.710 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -925.101477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.101477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.350638 (E_RNA) where: Base-Base interactions energy: -631.313 where: short stacking energy: -271.549 Base-Backbone interact. energy: -0.345 local terms energy: -294.692745 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -60.261 flat angles P-C4'-P energy: -45.254 tors. eta vs tors. theta energy: -84.042 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -839.239209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.239209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.366059 (E_RNA) where: Base-Base interactions energy: -573.521 where: short stacking energy: -230.819 Base-Backbone interact. energy: -0.560 local terms energy: -266.285027 where: bonds (distance) C4'-P energy: -53.372 bonds (distance) P-C4' energy: -58.592 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -67.142 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -840.802804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.802804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.097472 (E_RNA) where: Base-Base interactions energy: -587.929 where: short stacking energy: -247.359 Base-Backbone interact. energy: -0.319 local terms energy: -253.848933 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -67.297 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -797.303980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.303980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.900480 (E_RNA) where: Base-Base interactions energy: -551.246 where: short stacking energy: -241.766 Base-Backbone interact. energy: 1.589 local terms energy: -252.243787 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -55.132 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -68.991 Dist. restrs. and SS energy: 4.597 (S_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: 32 Temperature: 1.100000 Total energy: -726.225352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.225352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.607329 (E_RNA) where: Base-Base interactions energy: -500.729 where: short stacking energy: -199.620 Base-Backbone interact. energy: -0.232 local terms energy: -226.646692 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -743.097369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.097369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.446474 (E_RNA) where: Base-Base interactions energy: -519.220 where: short stacking energy: -210.459 Base-Backbone interact. energy: -1.077 local terms energy: -225.150122 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -63.772 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -690.359217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.359217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.927926 (E_RNA) where: Base-Base interactions energy: -466.231 where: short stacking energy: -188.469 Base-Backbone interact. energy: -2.159 local terms energy: -224.538305 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -661.030295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.030295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.566790 (E_RNA) where: Base-Base interactions energy: -470.327 where: short stacking energy: -190.460 Base-Backbone interact. energy: 0.714 local terms energy: -201.953931 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 10.536 (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: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -674.631923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.631923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.295775 (E_RNA) where: Base-Base interactions energy: -470.358 where: short stacking energy: -181.118 Base-Backbone interact. energy: -0.721 local terms energy: -210.217230 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -45.296 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: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -602.196805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.196805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.886329 (E_RNA) where: Base-Base interactions energy: -422.821 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.377 local terms energy: -186.688461 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -916.819401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.819401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.639897 (E_RNA) where: Base-Base interactions energy: -637.298 where: short stacking energy: -271.534 Base-Backbone interact. energy: -0.490 local terms energy: -280.851405 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -56.050 flat angles C4'-P-C4' energy: -55.454 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -82.075 Dist. restrs. and SS energy: 1.820 (S_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: 33 Temperature: 0.950000 Total energy: -824.871762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.871762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.781293 (E_RNA) where: Base-Base interactions energy: -577.417 where: short stacking energy: -228.808 Base-Backbone interact. energy: 1.243 local terms energy: -249.606620 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -52.727 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -65.799 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: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -846.889525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.889525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.293785 (E_RNA) where: Base-Base interactions energy: -567.657 where: short stacking energy: -236.505 Base-Backbone interact. energy: 0.128 local terms energy: -279.764536 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -58.794 flat angles P-C4'-P energy: -42.627 tors. eta vs tors. theta energy: -74.095 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -787.198289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.198289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.495406 (E_RNA) where: Base-Base interactions energy: -539.015 where: short stacking energy: -218.593 Base-Backbone interact. energy: -0.648 local terms energy: -249.831550 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -57.978 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -60.085 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -742.029735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.029735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.114643 (E_RNA) where: Base-Base interactions energy: -517.942 where: short stacking energy: -193.845 Base-Backbone interact. energy: -0.759 local terms energy: -225.413580 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -53.920 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -727.780801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.780801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.287794 (E_RNA) where: Base-Base interactions energy: -502.751 where: short stacking energy: -190.090 Base-Backbone interact. energy: -1.222 local terms energy: -225.314523 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -55.849 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -727.728532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.728532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.516583 (E_RNA) where: Base-Base interactions energy: -505.197 where: short stacking energy: -193.741 Base-Backbone interact. energy: 0.149 local terms energy: -223.467875 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -670.218544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.218544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.331423 (E_RNA) where: Base-Base interactions energy: -473.697 where: short stacking energy: -189.224 Base-Backbone interact. energy: 1.624 local terms energy: -207.258126 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: 9.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -640.945255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.945255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.216552 (E_RNA) where: Base-Base interactions energy: -462.558 where: short stacking energy: -168.954 Base-Backbone interact. energy: -2.586 local terms energy: -178.072522 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -612.641680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.641680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.763376 (E_RNA) where: Base-Base interactions energy: -449.827 where: short stacking energy: -168.322 Base-Backbone interact. energy: 5.055 local terms energy: -171.991833 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 4.122 (S_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: 34 Temperature: 0.900000 Total energy: -924.156067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.156067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.308012 (E_RNA) where: Base-Base interactions energy: -642.317 where: short stacking energy: -267.499 Base-Backbone interact. energy: -0.687 local terms energy: -283.303260 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -56.916 flat angles P-C4'-P energy: -40.859 tors. eta vs tors. theta energy: -79.395 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -831.187946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.187946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.647572 (E_RNA) where: Base-Base interactions energy: -567.706 where: short stacking energy: -239.646 Base-Backbone interact. energy: -0.632 local terms energy: -264.310086 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -44.237 tors. eta vs tors. theta energy: -72.731 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -853.348783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.348783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.009021 (E_RNA) where: Base-Base interactions energy: -579.442 where: short stacking energy: -235.308 Base-Backbone interact. energy: -0.084 local terms energy: -274.482822 where: bonds (distance) C4'-P energy: -56.116 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -55.656 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -71.525 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: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -759.609877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.609877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.220904 (E_RNA) where: Base-Base interactions energy: -520.336 where: short stacking energy: -218.793 Base-Backbone interact. energy: -1.316 local terms energy: -240.569043 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -62.196 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: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -761.943967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.943967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.613745 (E_RNA) where: Base-Base interactions energy: -525.440 where: short stacking energy: -206.826 Base-Backbone interact. energy: 0.872 local terms energy: -239.046422 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -56.725 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -723.376374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.376374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.335442 (E_RNA) where: Base-Base interactions energy: -488.193 where: short stacking energy: -204.139 Base-Backbone interact. energy: 0.178 local terms energy: -241.320046 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -57.986 Dist. restrs. and SS energy: 5.959 (S_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: 34 Temperature: 1.200000 Total energy: -705.857340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.857340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.143499 (E_RNA) where: Base-Base interactions energy: -505.427 where: short stacking energy: -199.840 Base-Backbone interact. energy: -1.173 local terms energy: -200.543767 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -660.485854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.485854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.899166 (E_RNA) where: Base-Base interactions energy: -468.726 where: short stacking energy: -193.860 Base-Backbone interact. energy: -0.694 local terms energy: -198.478787 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -606.605790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.605790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.283647 (E_RNA) where: Base-Base interactions energy: -430.776 where: short stacking energy: -173.342 Base-Backbone interact. energy: -1.798 local terms energy: -177.710087 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -637.464683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.464683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.581374 (E_RNA) where: Base-Base interactions energy: -440.266 where: short stacking energy: -177.155 Base-Backbone interact. energy: -0.229 local terms energy: -202.086757 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -52.744 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -910.260909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.260909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.799333 (E_RNA) where: Base-Base interactions energy: -635.150 where: short stacking energy: -260.981 Base-Backbone interact. energy: -0.628 local terms energy: -276.022242 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -84.022 Dist. restrs. and SS energy: 1.538 (S_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: 35 Temperature: 0.950000 Total energy: -843.206420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.206420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.598090 (E_RNA) where: Base-Base interactions energy: -584.168 where: short stacking energy: -232.108 Base-Backbone interact. energy: 1.059 local terms energy: -261.687811 where: bonds (distance) C4'-P energy: -52.528 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -53.892 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -65.240 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -812.781349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.781349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.731076 (E_RNA) where: Base-Base interactions energy: -542.350 where: short stacking energy: -232.838 Base-Backbone interact. energy: -0.380 local terms energy: -272.001266 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -57.011 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -75.588 Dist. restrs. and SS energy: 1.950 (S_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: 35 Temperature: 1.050000 Total energy: -762.863588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.863588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.233647 (E_RNA) where: Base-Base interactions energy: -523.497 where: short stacking energy: -202.524 Base-Backbone interact. energy: -1.115 local terms energy: -239.621878 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -53.963 flat angles C4'-P-C4' energy: -56.426 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -54.562 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -731.166009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.166009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.684795 (E_RNA) where: Base-Base interactions energy: -511.631 where: short stacking energy: -213.593 Base-Backbone interact. energy: -0.626 local terms energy: -221.427465 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -58.771 Dist. restrs. and SS energy: 2.519 (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: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -716.878052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.878052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.782134 (E_RNA) where: Base-Base interactions energy: -486.925 where: short stacking energy: -191.008 Base-Backbone interact. energy: 0.780 local terms energy: -231.637725 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -54.029 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: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -706.457413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.457413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.097602 (E_RNA) where: Base-Base interactions energy: -488.176 where: short stacking energy: -196.401 Base-Backbone interact. energy: -1.638 local terms energy: -217.284216 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -647.199139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.199139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.409339 (E_RNA) where: Base-Base interactions energy: -438.755 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.411 local terms energy: -216.242696 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 8.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -626.204501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.204501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.868914 (E_RNA) where: Base-Base interactions energy: -441.886 where: short stacking energy: -173.154 Base-Backbone interact. energy: -0.282 local terms energy: -188.700665 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -642.293533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.293533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.184872 (E_RNA) where: Base-Base interactions energy: -439.868 where: short stacking energy: -169.171 Base-Backbone interact. energy: 13.055 local terms energy: -220.372145 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -51.528 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -53.315 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -903.756302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.756302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.490779 (E_RNA) where: Base-Base interactions energy: -641.897 where: short stacking energy: -268.092 Base-Backbone interact. energy: -2.585 local terms energy: -261.008549 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -75.176 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: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -850.073275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.073275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.568232 (E_RNA) where: Base-Base interactions energy: -598.353 where: short stacking energy: -244.575 Base-Backbone interact. energy: -0.760 local terms energy: -252.455104 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -56.167 flat angles P-C4'-P energy: -41.848 tors. eta vs tors. theta energy: -67.650 Dist. restrs. and SS energy: 1.495 (S_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: 36 Temperature: 1.000000 Total energy: -831.414151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.414151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.790653 (E_RNA) where: Base-Base interactions energy: -581.078 where: short stacking energy: -221.297 Base-Backbone interact. energy: -0.978 local terms energy: -250.734701 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -52.946 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -66.684 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -786.908973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.908973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.224127 (E_RNA) where: Base-Base interactions energy: -533.774 where: short stacking energy: -220.523 Base-Backbone interact. energy: 0.168 local terms energy: -255.618247 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -56.148 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -73.628 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -754.287260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.287260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.579171 (E_RNA) where: Base-Base interactions energy: -511.280 where: short stacking energy: -213.185 Base-Backbone interact. energy: 0.309 local terms energy: -248.608745 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -56.198 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -60.950 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -701.275941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.275941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.721177 (E_RNA) where: Base-Base interactions energy: -472.248 where: short stacking energy: -201.521 Base-Backbone interact. energy: 6.840 local terms energy: -238.312729 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -52.761 Dist. restrs. and SS energy: 2.445 (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: 36 Temperature: 1.200000 Total energy: -709.768656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.768656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.609114 (E_RNA) where: Base-Base interactions energy: -493.799 where: short stacking energy: -193.922 Base-Backbone interact. energy: 4.797 local terms energy: -227.607310 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -56.355 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -620.061284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.061284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.121423 (E_RNA) where: Base-Base interactions energy: -415.867 where: short stacking energy: -174.058 Base-Backbone interact. energy: -0.788 local terms energy: -215.467186 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: 12.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -609.855916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.855916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.339783 (E_RNA) where: Base-Base interactions energy: -423.110 where: short stacking energy: -157.828 Base-Backbone interact. energy: -0.798 local terms energy: -193.431815 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 7.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -605.257928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.257928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.815967 (E_RNA) where: Base-Base interactions energy: -415.106 where: short stacking energy: -171.496 Base-Backbone interact. energy: -1.052 local terms energy: -194.657493 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 5.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -916.055199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.055199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.622137 (E_RNA) where: Base-Base interactions energy: -634.731 where: short stacking energy: -268.783 Base-Backbone interact. energy: -0.655 local terms energy: -282.236358 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -61.003 flat angles P-C4'-P energy: -43.221 tors. eta vs tors. theta energy: -83.055 Dist. restrs. and SS energy: 1.567 (S_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: 37 Temperature: 0.950000 Total energy: -877.978802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.978802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.722532 (E_RNA) where: Base-Base interactions energy: -602.437 where: short stacking energy: -246.857 Base-Backbone interact. energy: 1.092 local terms energy: -277.665859 where: bonds (distance) C4'-P energy: -58.606 bonds (distance) P-C4' energy: -58.207 flat angles C4'-P-C4' energy: -58.583 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -66.390 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -834.289191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.289191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.146061 (E_RNA) where: Base-Base interactions energy: -588.626 where: short stacking energy: -231.811 Base-Backbone interact. energy: 5.317 local terms energy: -252.836252 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -67.455 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -789.543968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.543968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.842655 (E_RNA) where: Base-Base interactions energy: -546.467 where: short stacking energy: -216.079 Base-Backbone interact. energy: -0.600 local terms energy: -243.775547 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -60.048 Dist. restrs. and SS energy: 1.299 (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: 37 Temperature: 1.100000 Total energy: -748.395338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.395338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.289215 (E_RNA) where: Base-Base interactions energy: -506.871 where: short stacking energy: -206.139 Base-Backbone interact. energy: 0.180 local terms energy: -244.598573 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -56.390 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -53.621 Dist. restrs. and SS energy: 2.894 (S_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: -720.105455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.105455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.293511 (E_RNA) where: Base-Base interactions energy: -498.876 where: short stacking energy: -201.426 Base-Backbone interact. energy: 0.867 local terms energy: -227.285293 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -57.676 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -694.665195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.665195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.078097 (E_RNA) where: Base-Base interactions energy: -486.505 where: short stacking energy: -188.513 Base-Backbone interact. energy: -0.787 local terms energy: -211.785849 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -43.874 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 4.413 (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: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -658.123364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.123364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.902091 (E_RNA) where: Base-Base interactions energy: -455.118 where: short stacking energy: -180.595 Base-Backbone interact. energy: -2.962 local terms energy: -203.821635 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -40.886 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: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -615.530227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.530227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.133356 (E_RNA) where: Base-Base interactions energy: -418.146 where: short stacking energy: -148.397 Base-Backbone interact. energy: 1.150 local terms energy: -202.137128 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -625.503865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.503865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.737303 (E_RNA) where: Base-Base interactions energy: -460.314 where: short stacking energy: -182.255 Base-Backbone interact. energy: 6.960 local terms energy: -181.383698 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 9.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -914.665155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.665155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.300820 (E_RNA) where: Base-Base interactions energy: -649.351 where: short stacking energy: -266.977 Base-Backbone interact. energy: 0.133 local terms energy: -267.082233 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -45.321 tors. eta vs tors. theta energy: -81.611 Dist. restrs. and SS energy: 1.636 (S_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: 38 Temperature: 0.950000 Total energy: -872.953870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.953870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.792472 (E_RNA) where: Base-Base interactions energy: -599.870 where: short stacking energy: -250.386 Base-Backbone interact. energy: 0.199 local terms energy: -274.121495 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -55.138 flat angles P-C4'-P energy: -44.159 tors. eta vs tors. theta energy: -72.820 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -827.702737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.702737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.062184 (E_RNA) where: Base-Base interactions energy: -573.925 where: short stacking energy: -229.250 Base-Backbone interact. energy: 0.610 local terms energy: -256.747259 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -53.947 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -66.678 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -800.255462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.255462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.686098 (E_RNA) where: Base-Base interactions energy: -561.078 where: short stacking energy: -207.084 Base-Backbone interact. energy: -0.226 local terms energy: -240.382045 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -66.394 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: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -762.556270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.556270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.071177 (E_RNA) where: Base-Base interactions energy: -545.036 where: short stacking energy: -219.742 Base-Backbone interact. energy: 1.578 local terms energy: -220.613197 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -54.311 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -55.734 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -737.877328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.877328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.624662 (E_RNA) where: Base-Base interactions energy: -515.120 where: short stacking energy: -213.761 Base-Backbone interact. energy: -1.276 local terms energy: -228.228513 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -58.079 Dist. restrs. and SS energy: 6.747 (S_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: 38 Temperature: 1.200000 Total energy: -705.642904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.642904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.680114 (E_RNA) where: Base-Base interactions energy: -491.060 where: short stacking energy: -205.547 Base-Backbone interact. energy: 3.468 local terms energy: -220.087839 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -637.892765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.892765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.522767 (E_RNA) where: Base-Base interactions energy: -446.335 where: short stacking energy: -178.517 Base-Backbone interact. energy: 2.420 local terms energy: -196.607820 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -642.627017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.627017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.951834 (E_RNA) where: Base-Base interactions energy: -446.217 where: short stacking energy: -177.827 Base-Backbone interact. energy: 0.262 local terms energy: -203.997706 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -581.342914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.342914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.271568 (E_RNA) where: Base-Base interactions energy: -379.130 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.371 local terms energy: -206.769956 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -47.565 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: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -913.627588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.627588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.160854 (E_RNA) where: Base-Base interactions energy: -634.792 where: short stacking energy: -265.868 Base-Backbone interact. energy: -0.978 local terms energy: -280.391447 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -60.307 flat angles P-C4'-P energy: -43.524 tors. eta vs tors. theta energy: -79.390 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -835.666128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.666128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.764650 (E_RNA) where: Base-Base interactions energy: -560.957 where: short stacking energy: -228.649 Base-Backbone interact. energy: -0.131 local terms energy: -276.018775 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -58.248 flat angles C4'-P-C4' energy: -55.681 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -74.338 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -848.550229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.550229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.413980 (E_RNA) where: Base-Base interactions energy: -580.855 where: short stacking energy: -250.120 Base-Backbone interact. energy: 1.033 local terms energy: -269.592566 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -54.701 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -45.395 tors. eta vs tors. theta energy: -73.719 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -786.481571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.481571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.895459 (E_RNA) where: Base-Base interactions energy: -550.984 where: short stacking energy: -210.752 Base-Backbone interact. energy: -0.813 local terms energy: -237.098826 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -55.415 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -784.521629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.521629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.428494 (E_RNA) where: Base-Base interactions energy: -536.744 where: short stacking energy: -220.440 Base-Backbone interact. energy: -0.525 local terms energy: -249.477248 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -64.767 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -725.587878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.587878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.492757 (E_RNA) where: Base-Base interactions energy: -491.817 where: short stacking energy: -190.379 Base-Backbone interact. energy: -0.776 local terms energy: -236.900531 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -52.765 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -729.657910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.657910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.290852 (E_RNA) where: Base-Base interactions energy: -517.283 where: short stacking energy: -185.835 Base-Backbone interact. energy: 0.834 local terms energy: -217.841557 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -54.406 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: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -655.457337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.457337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.919225 (E_RNA) where: Base-Base interactions energy: -448.814 where: short stacking energy: -187.562 Base-Backbone interact. energy: -1.671 local terms energy: -212.434844 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -55.430 Dist. restrs. and SS energy: 7.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -627.124726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.124726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.904876 (E_RNA) where: Base-Base interactions energy: -454.466 where: short stacking energy: -180.928 Base-Backbone interact. energy: 1.870 local terms energy: -179.308914 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 4.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -555.438119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.438119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.698757 (E_RNA) where: Base-Base interactions energy: -392.827 where: short stacking energy: -150.931 Base-Backbone interact. energy: -0.665 local terms energy: -173.207128 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 11.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -926.410266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.410266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.818916 (E_RNA) where: Base-Base interactions energy: -629.330 where: short stacking energy: -274.568 Base-Backbone interact. energy: -0.797 local terms energy: -297.692407 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -53.277 flat angles C4'-P-C4' energy: -64.584 flat angles P-C4'-P energy: -44.146 tors. eta vs tors. theta energy: -83.205 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -842.244318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.244318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.525928 (E_RNA) where: Base-Base interactions energy: -589.859 where: short stacking energy: -238.918 Base-Backbone interact. energy: -0.296 local terms energy: -253.370613 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -66.103 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -817.181275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.181275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.418180 (E_RNA) where: Base-Base interactions energy: -575.392 where: short stacking energy: -231.444 Base-Backbone interact. energy: -1.682 local terms energy: -243.343845 where: bonds (distance) C4'-P energy: -51.224 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -64.162 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -840.045299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.045299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.294081 (E_RNA) where: Base-Base interactions energy: -591.764 where: short stacking energy: -246.401 Base-Backbone interact. energy: -0.993 local terms energy: -248.537115 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -51.827 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -60.229 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -757.502415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.502415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.561492 (E_RNA) where: Base-Base interactions energy: -525.824 where: short stacking energy: -222.297 Base-Backbone interact. energy: -0.565 local terms energy: -233.185711 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -54.774 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -62.837 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -734.028735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.028735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.185505 (E_RNA) where: Base-Base interactions energy: -499.018 where: short stacking energy: -190.002 Base-Backbone interact. energy: -0.183 local terms energy: -235.984712 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -58.583 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -56.377 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -681.602577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.602577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.833630 (E_RNA) where: Base-Base interactions energy: -482.357 where: short stacking energy: -197.935 Base-Backbone interact. energy: 0.602 local terms energy: -201.078267 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: 1.231 (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: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -667.610047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.610047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.396389 (E_RNA) where: Base-Base interactions energy: -466.458 where: short stacking energy: -180.918 Base-Backbone interact. energy: -0.657 local terms energy: -206.281274 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -620.048426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.048426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.235160 (E_RNA) where: Base-Base interactions energy: -436.814 where: short stacking energy: -175.499 Base-Backbone interact. energy: -1.669 local terms energy: -183.752132 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 2.187 (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: 40 Temperature: 1.350000 Total energy: -589.738310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.738310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.265391 (E_RNA) where: Base-Base interactions energy: -412.226 where: short stacking energy: -149.832 Base-Backbone interact. energy: 0.207 local terms energy: -186.246458 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -48.688 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: 8.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -915.583483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.583483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.380143 (E_RNA) where: Base-Base interactions energy: -636.731 where: short stacking energy: -279.964 Base-Backbone interact. energy: -0.647 local terms energy: -280.002366 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -59.066 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -82.441 Dist. restrs. and SS energy: 1.797 (S_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: 41 Temperature: 0.950000 Total energy: -842.935288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.935288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.505963 (E_RNA) where: Base-Base interactions energy: -581.671 where: short stacking energy: -234.165 Base-Backbone interact. energy: -0.873 local terms energy: -262.961782 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -39.820 tors. eta vs tors. theta energy: -67.907 Dist. restrs. and SS energy: 2.571 (S_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: 41 Temperature: 1.000000 Total energy: -808.602403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.602403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.701373 (E_RNA) where: Base-Base interactions energy: -556.006 where: short stacking energy: -233.511 Base-Backbone interact. energy: -1.607 local terms energy: -254.087753 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -56.092 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -68.660 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -832.522875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.522875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.121231 (E_RNA) where: Base-Base interactions energy: -576.276 where: short stacking energy: -237.729 Base-Backbone interact. energy: -0.668 local terms energy: -256.177269 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -71.021 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: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -771.713470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.713470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.367099 (E_RNA) where: Base-Base interactions energy: -535.439 where: short stacking energy: -215.557 Base-Backbone interact. energy: -0.670 local terms energy: -239.257818 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -60.791 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -718.666421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.666421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.347542 (E_RNA) where: Base-Base interactions energy: -498.309 where: short stacking energy: -202.032 Base-Backbone interact. energy: 0.794 local terms energy: -222.833227 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -729.229106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.229106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.926788 (E_RNA) where: Base-Base interactions energy: -501.396 where: short stacking energy: -203.149 Base-Backbone interact. energy: -0.708 local terms energy: -228.822577 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -59.525 Dist. restrs. and SS energy: 1.698 (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: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -677.333448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.333448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.177766 (E_RNA) where: Base-Base interactions energy: -488.205 where: short stacking energy: -186.651 Base-Backbone interact. energy: 0.606 local terms energy: -200.029268 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -59.639 Dist. restrs. and SS energy: 8.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -593.991316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.991316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.836590 (E_RNA) where: Base-Base interactions energy: -403.198 where: short stacking energy: -153.063 Base-Backbone interact. energy: 0.167 local terms energy: -200.806455 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 9.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -596.309000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.309000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.699775 (E_RNA) where: Base-Base interactions energy: -424.580 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.199 local terms energy: -176.920386 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -909.132413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.132413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.439808 (E_RNA) where: Base-Base interactions energy: -628.116 where: short stacking energy: -259.358 Base-Backbone interact. energy: -0.973 local terms energy: -282.478673 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -62.122 flat angles P-C4'-P energy: -43.563 tors. eta vs tors. theta energy: -78.815 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -872.134182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.134182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.300406 (E_RNA) where: Base-Base interactions energy: -613.124 where: short stacking energy: -248.704 Base-Backbone interact. energy: -0.520 local terms energy: -259.656137 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -80.443 Dist. restrs. and SS energy: 1.166 (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: 42 Temperature: 1.000000 Total energy: -846.078967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.078967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.021776 (E_RNA) where: Base-Base interactions energy: -593.268 where: short stacking energy: -246.206 Base-Backbone interact. energy: 0.229 local terms energy: -253.982633 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -66.046 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -777.828573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.828573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.158403 (E_RNA) where: Base-Base interactions energy: -528.925 where: short stacking energy: -218.541 Base-Backbone interact. energy: -2.904 local terms energy: -248.329472 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -53.523 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -62.325 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -751.457703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.457703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.593872 (E_RNA) where: Base-Base interactions energy: -519.648 where: short stacking energy: -213.006 Base-Backbone interact. energy: -1.303 local terms energy: -232.642046 where: bonds (distance) C4'-P energy: -53.579 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -53.539 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -732.340844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.340844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.554668 (E_RNA) where: Base-Base interactions energy: -508.576 where: short stacking energy: -196.715 Base-Backbone interact. energy: 1.660 local terms energy: -230.639452 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -54.155 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -713.832223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.832223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.937067 (E_RNA) where: Base-Base interactions energy: -471.499 where: short stacking energy: -197.251 Base-Backbone interact. energy: -0.599 local terms energy: -243.839501 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -52.268 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -66.109 Dist. restrs. and SS energy: 2.105 (S_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: 42 Temperature: 1.250000 Total energy: -628.181559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.181559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.235454 (E_RNA) where: Base-Base interactions energy: -452.916 where: short stacking energy: -180.988 Base-Backbone interact. energy: 2.907 local terms energy: -190.283109 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: 11.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -613.297547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.297547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.410331 (E_RNA) where: Base-Base interactions energy: -427.463 where: short stacking energy: -166.554 Base-Backbone interact. energy: 0.190 local terms energy: -193.137614 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -610.352244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.352244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.727064 (E_RNA) where: Base-Base interactions energy: -434.750 where: short stacking energy: -164.503 Base-Backbone interact. energy: 1.620 local terms energy: -185.398923 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 7.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -905.158129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.158129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.606403 (E_RNA) where: Base-Base interactions energy: -629.889 where: short stacking energy: -262.507 Base-Backbone interact. energy: -0.911 local terms energy: -276.806854 where: bonds (distance) C4'-P energy: -51.980 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -45.282 tors. eta vs tors. theta energy: -78.826 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -876.055899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.055899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.551645 (E_RNA) where: Base-Base interactions energy: -605.969 where: short stacking energy: -250.597 Base-Backbone interact. energy: -0.257 local terms energy: -270.326101 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -76.855 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: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -831.598001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.598001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.533870 (E_RNA) where: Base-Base interactions energy: -575.777 where: short stacking energy: -232.232 Base-Backbone interact. energy: 3.484 local terms energy: -261.769486 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -71.028 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -789.903340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.903340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.949693 (E_RNA) where: Base-Base interactions energy: -547.717 where: short stacking energy: -232.227 Base-Backbone interact. energy: 2.522 local terms energy: -247.250422 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -64.718 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -763.940583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.940583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.976238 (E_RNA) where: Base-Base interactions energy: -518.940 where: short stacking energy: -192.152 Base-Backbone interact. energy: -1.184 local terms energy: -247.852768 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -59.496 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -52.912 Dist. restrs. and SS energy: 4.036 (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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -753.229735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.229735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.756513 (E_RNA) where: Base-Base interactions energy: -519.456 where: short stacking energy: -201.674 Base-Backbone interact. energy: -0.093 local terms energy: -234.207281 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -54.465 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: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -698.636397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.636397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.096047 (E_RNA) where: Base-Base interactions energy: -479.444 where: short stacking energy: -191.258 Base-Backbone interact. energy: -1.342 local terms energy: -222.309931 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -50.967 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -56.725 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -638.913484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.913484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.697361 (E_RNA) where: Base-Base interactions energy: -441.570 where: short stacking energy: -171.752 Base-Backbone interact. energy: 4.351 local terms energy: -208.478606 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 6.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -660.979715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.979715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.116931 (E_RNA) where: Base-Base interactions energy: -456.008 where: short stacking energy: -175.068 Base-Backbone interact. energy: 0.409 local terms energy: -207.518471 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 2.137 (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: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -592.541836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.541836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.474415 (E_RNA) where: Base-Base interactions energy: -420.357 where: short stacking energy: -149.434 Base-Backbone interact. energy: -0.338 local terms energy: -180.779256 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: 8.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -911.288556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.288556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.354340 (E_RNA) where: Base-Base interactions energy: -639.153 where: short stacking energy: -265.448 Base-Backbone interact. energy: -0.703 local terms energy: -273.499047 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -53.329 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -80.937 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: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -884.856257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.856257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.538339 (E_RNA) where: Base-Base interactions energy: -615.057 where: short stacking energy: -256.948 Base-Backbone interact. energy: -0.063 local terms energy: -270.418703 where: bonds (distance) C4'-P energy: -52.220 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -80.980 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: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -794.448334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.448334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.379125 (E_RNA) where: Base-Base interactions energy: -548.522 where: short stacking energy: -231.518 Base-Backbone interact. energy: -2.500 local terms energy: -247.071531 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -58.501 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -66.355 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -779.032314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.032314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.114965 (E_RNA) where: Base-Base interactions energy: -543.927 where: short stacking energy: -219.026 Base-Backbone interact. energy: -1.221 local terms energy: -236.967036 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -63.503 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -754.279186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.279186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.665522 (E_RNA) where: Base-Base interactions energy: -509.398 where: short stacking energy: -215.118 Base-Backbone interact. energy: -2.594 local terms energy: -244.673865 where: bonds (distance) C4'-P energy: -51.335 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -39.787 tors. eta vs tors. theta energy: -56.091 Dist. restrs. and SS energy: 2.386 (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: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -749.677868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.677868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.354725 (E_RNA) where: Base-Base interactions energy: -519.960 where: short stacking energy: -191.360 Base-Backbone interact. energy: -0.617 local terms energy: -231.777345 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -56.805 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -55.277 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -674.090181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.090181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.227446 (E_RNA) where: Base-Base interactions energy: -472.145 where: short stacking energy: -182.257 Base-Backbone interact. energy: 1.794 local terms energy: -208.875816 where: bonds (distance) C4'-P energy: -54.070 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -701.215320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.215320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.355793 (E_RNA) where: Base-Base interactions energy: -486.672 where: short stacking energy: -198.985 Base-Backbone interact. energy: -0.875 local terms energy: -216.808260 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -59.782 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -618.699791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.699791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.233673 (E_RNA) where: Base-Base interactions energy: -438.665 where: short stacking energy: -171.651 Base-Backbone interact. energy: -0.910 local terms energy: -181.658701 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -585.325767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.325767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.295519 (E_RNA) where: Base-Base interactions energy: -399.834 where: short stacking energy: -156.100 Base-Backbone interact. energy: -0.573 local terms energy: -193.888302 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 8.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -901.541015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.541015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.569506 (E_RNA) where: Base-Base interactions energy: -628.086 where: short stacking energy: -260.540 Base-Backbone interact. energy: -1.239 local terms energy: -274.244559 where: bonds (distance) C4'-P energy: -52.640 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -59.218 flat angles P-C4'-P energy: -43.650 tors. eta vs tors. theta energy: -79.478 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -877.637700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.637700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.172418 (E_RNA) where: Base-Base interactions energy: -595.694 where: short stacking energy: -256.395 Base-Backbone interact. energy: -0.544 local terms energy: -281.935017 where: bonds (distance) C4'-P energy: -51.374 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -45.251 tors. eta vs tors. theta energy: -80.072 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: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -804.012183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.012183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.253211 (E_RNA) where: Base-Base interactions energy: -566.286 where: short stacking energy: -236.336 Base-Backbone interact. energy: 0.373 local terms energy: -240.340220 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -60.441 Dist. restrs. and SS energy: 2.241 (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: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -785.156245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.156245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.355740 (E_RNA) where: Base-Base interactions energy: -544.037 where: short stacking energy: -217.306 Base-Backbone interact. energy: -1.720 local terms energy: -242.217547 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -40.707 tors. eta vs tors. theta energy: -59.660 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -787.658712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.658712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.430961 (E_RNA) where: Base-Base interactions energy: -546.275 where: short stacking energy: -217.623 Base-Backbone interact. energy: -1.478 local terms energy: -241.677515 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -52.230 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -58.316 Dist. restrs. and SS energy: 1.772 (S_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: 45 Temperature: 1.150000 Total energy: -725.619544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.619544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.092608 (E_RNA) where: Base-Base interactions energy: -496.584 where: short stacking energy: -195.037 Base-Backbone interact. energy: 1.017 local terms energy: -232.524958 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -57.140 Dist. restrs. and SS energy: 2.473 (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: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -641.248897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.248897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.449788 (E_RNA) where: Base-Base interactions energy: -437.234 where: short stacking energy: -176.500 Base-Backbone interact. energy: -2.079 local terms energy: -214.136801 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 12.201 (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: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -682.017483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.017483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.245358 (E_RNA) where: Base-Base interactions energy: -487.189 where: short stacking energy: -197.064 Base-Backbone interact. energy: -0.383 local terms energy: -198.673436 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -50.197 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: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -621.062896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.062896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.924392 (E_RNA) where: Base-Base interactions energy: -433.236 where: short stacking energy: -163.350 Base-Backbone interact. energy: 2.000 local terms energy: -192.688642 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -581.490131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.490131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.157009 (E_RNA) where: Base-Base interactions energy: -392.725 where: short stacking energy: -154.385 Base-Backbone interact. energy: -0.146 local terms energy: -196.286373 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 7.667 (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: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -919.002269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.002269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.415080 (E_RNA) where: Base-Base interactions energy: -636.095 where: short stacking energy: -274.600 Base-Backbone interact. energy: -0.890 local terms energy: -283.429892 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -53.768 flat angles C4'-P-C4' energy: -63.202 flat angles P-C4'-P energy: -40.080 tors. eta vs tors. theta energy: -80.019 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -888.229136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.229136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.970202 (E_RNA) where: Base-Base interactions energy: -594.081 where: short stacking energy: -258.186 Base-Backbone interact. energy: -0.753 local terms energy: -294.136812 where: bonds (distance) C4'-P energy: -55.412 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -60.759 flat angles P-C4'-P energy: -41.372 tors. eta vs tors. theta energy: -83.013 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: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -800.221983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.221983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.927315 (E_RNA) where: Base-Base interactions energy: -551.905 where: short stacking energy: -234.045 Base-Backbone interact. energy: -0.883 local terms energy: -251.139014 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -58.090 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -58.507 Dist. restrs. and SS energy: 3.705 (S_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: 46 Temperature: 1.050000 Total energy: -789.064471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.064471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.882320 (E_RNA) where: Base-Base interactions energy: -554.164 where: short stacking energy: -224.220 Base-Backbone interact. energy: -1.110 local terms energy: -236.922600 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -56.206 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -765.596472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.596472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.949192 (E_RNA) where: Base-Base interactions energy: -510.807 where: short stacking energy: -215.608 Base-Backbone interact. energy: -0.643 local terms energy: -255.498837 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -70.287 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -710.784925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.784925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.550199 (E_RNA) where: Base-Base interactions energy: -498.328 where: short stacking energy: -194.871 Base-Backbone interact. energy: 0.750 local terms energy: -216.972908 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -53.612 Dist. restrs. and SS energy: 3.765 (S_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: 46 Temperature: 1.200000 Total energy: -705.344739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.344739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.492070 (E_RNA) where: Base-Base interactions energy: -481.236 where: short stacking energy: -184.934 Base-Backbone interact. energy: -0.583 local terms energy: -225.673125 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -682.792560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.792560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.206428 (E_RNA) where: Base-Base interactions energy: -478.126 where: short stacking energy: -201.201 Base-Backbone interact. energy: -0.999 local terms energy: -211.081898 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -634.378484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.378484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.469641 (E_RNA) where: Base-Base interactions energy: -440.864 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.295 local terms energy: -197.310882 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -42.589 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: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -577.852099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.852099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.376415 (E_RNA) where: Base-Base interactions energy: -396.982 where: short stacking energy: -157.584 Base-Backbone interact. energy: -1.896 local terms energy: -185.498760 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -911.401252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.401252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.340799 (E_RNA) where: Base-Base interactions energy: -638.179 where: short stacking energy: -263.513 Base-Backbone interact. energy: -0.097 local terms energy: -275.064792 where: bonds (distance) C4'-P energy: -53.776 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -51.292 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -81.299 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -861.706489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.706489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.767715 (E_RNA) where: Base-Base interactions energy: -600.788 where: short stacking energy: -255.337 Base-Backbone interact. energy: -0.460 local terms energy: -261.519904 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -56.902 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -72.528 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -801.393915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.393915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.211701 (E_RNA) where: Base-Base interactions energy: -553.120 where: short stacking energy: -232.640 Base-Backbone interact. energy: -0.472 local terms energy: -250.933515 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -56.908 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -62.086 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -797.320179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.320179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.848728 (E_RNA) where: Base-Base interactions energy: -568.523 where: short stacking energy: -226.126 Base-Backbone interact. energy: -0.522 local terms energy: -230.570097 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -57.755 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -60.320 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -750.767389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.767389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.175087 (E_RNA) where: Base-Base interactions energy: -533.000 where: short stacking energy: -214.510 Base-Backbone interact. energy: -0.806 local terms energy: -219.368374 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -56.437 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -747.596550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.596550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.402402 (E_RNA) where: Base-Base interactions energy: -504.677 where: short stacking energy: -222.997 Base-Backbone interact. energy: -0.218 local terms energy: -244.507271 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -66.067 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: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -697.979764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.979764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.594067 (E_RNA) where: Base-Base interactions energy: -486.396 where: short stacking energy: -187.590 Base-Backbone interact. energy: 2.027 local terms energy: -217.225541 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -675.105405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.105405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.510946 (E_RNA) where: Base-Base interactions energy: -493.114 where: short stacking energy: -181.269 Base-Backbone interact. energy: 0.400 local terms energy: -188.796999 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 6.406 (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: 47 Temperature: 1.300000 Total energy: -615.198058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.198058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.229518 (E_RNA) where: Base-Base interactions energy: -435.834 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.944 local terms energy: -182.265304 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -51.900 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -619.118610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.118610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.892159 (E_RNA) where: Base-Base interactions energy: -431.927 where: short stacking energy: -159.143 Base-Backbone interact. energy: 0.243 local terms energy: -191.209087 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -916.421449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.421449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.499131 (E_RNA) where: Base-Base interactions energy: -626.880 where: short stacking energy: -274.704 Base-Backbone interact. energy: -0.990 local terms energy: -290.628681 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -56.215 flat angles C4'-P-C4' energy: -60.810 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -82.084 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -860.293126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.293126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.706473 (E_RNA) where: Base-Base interactions energy: -587.752 where: short stacking energy: -252.366 Base-Backbone interact. energy: -1.214 local terms energy: -273.739750 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -61.284 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -74.667 Dist. restrs. and SS energy: 2.413 (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: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -791.421778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.421778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.781313 (E_RNA) where: Base-Base interactions energy: -543.287 where: short stacking energy: -219.368 Base-Backbone interact. energy: -0.522 local terms energy: -249.972340 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -64.374 Dist. restrs. and SS energy: 2.360 (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: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -794.420919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.420919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.460687 (E_RNA) where: Base-Base interactions energy: -531.387 where: short stacking energy: -221.896 Base-Backbone interact. energy: -0.653 local terms energy: -266.498153 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -61.691 flat angles P-C4'-P energy: -44.953 tors. eta vs tors. theta energy: -68.718 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -744.655426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.655426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.123920 (E_RNA) where: Base-Base interactions energy: -520.500 where: short stacking energy: -215.880 Base-Backbone interact. energy: 0.683 local terms energy: -232.306960 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -55.793 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -57.779 Dist. restrs. and SS energy: 7.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -770.998289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.998289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.900570 (E_RNA) where: Base-Base interactions energy: -528.192 where: short stacking energy: -206.536 Base-Backbone interact. energy: -0.916 local terms energy: -242.792898 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -58.529 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -64.447 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -689.917147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.917147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.378929 (E_RNA) where: Base-Base interactions energy: -478.334 where: short stacking energy: -186.286 Base-Backbone interact. energy: -1.016 local terms energy: -217.028832 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -682.020925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.020925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.423693 (E_RNA) where: Base-Base interactions energy: -470.797 where: short stacking energy: -180.993 Base-Backbone interact. energy: -0.767 local terms energy: -213.859698 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -589.235597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.235597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.791896 (E_RNA) where: Base-Base interactions energy: -418.411 where: short stacking energy: -163.484 Base-Backbone interact. energy: -1.571 local terms energy: -176.809403 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 7.556 (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: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -618.770356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.770356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.234738 (E_RNA) where: Base-Base interactions energy: -445.245 where: short stacking energy: -170.519 Base-Backbone interact. energy: 0.624 local terms energy: -177.613633 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 3.464 (S_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: 49 Temperature: 0.900000 Total energy: -924.372033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.372033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.672358 (E_RNA) where: Base-Base interactions energy: -640.654 where: short stacking energy: -276.360 Base-Backbone interact. energy: -1.284 local terms energy: -285.151611 where: bonds (distance) C4'-P energy: -50.645 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -59.348 flat angles P-C4'-P energy: -41.489 tors. eta vs tors. theta energy: -81.416 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -828.478847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.478847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.863715 (E_RNA) where: Base-Base interactions energy: -564.352 where: short stacking energy: -238.915 Base-Backbone interact. energy: -0.748 local terms energy: -265.763672 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -54.678 flat angles C4'-P-C4' energy: -55.153 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -67.685 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -835.625541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.625541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.007978 (E_RNA) where: Base-Base interactions energy: -577.351 where: short stacking energy: -226.434 Base-Backbone interact. energy: -0.289 local terms energy: -258.367708 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -56.178 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -65.873 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -759.528600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.528600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.031132 (E_RNA) where: Base-Base interactions energy: -510.537 where: short stacking energy: -209.822 Base-Backbone interact. energy: -0.246 local terms energy: -250.248552 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -42.502 tors. eta vs tors. theta energy: -57.115 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -754.486924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.486924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.767886 (E_RNA) where: Base-Base interactions energy: -519.617 where: short stacking energy: -214.655 Base-Backbone interact. energy: -0.544 local terms energy: -238.317206 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -62.380 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -732.438766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.438766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.230982 (E_RNA) where: Base-Base interactions energy: -502.735 where: short stacking energy: -224.458 Base-Backbone interact. energy: -0.091 local terms energy: -231.055302 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -64.234 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -667.475435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.475435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.827872 (E_RNA) where: Base-Base interactions energy: -477.913 where: short stacking energy: -191.700 Base-Backbone interact. energy: -1.392 local terms energy: -195.522770 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 7.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -687.823873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.823873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.453373 (E_RNA) where: Base-Base interactions energy: -489.473 where: short stacking energy: -186.102 Base-Backbone interact. energy: -0.919 local terms energy: -200.061589 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -629.357752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.357752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.967405 (E_RNA) where: Base-Base interactions energy: -424.514 where: short stacking energy: -167.331 Base-Backbone interact. energy: 0.942 local terms energy: -214.395102 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -55.378 Dist. restrs. and SS energy: 8.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -625.542630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.542630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.793385 (E_RNA) where: Base-Base interactions energy: -423.375 where: short stacking energy: -161.733 Base-Backbone interact. energy: 1.221 local terms energy: -206.639493 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -923.780295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.780295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.014620 (E_RNA) where: Base-Base interactions energy: -646.001 where: short stacking energy: -278.022 Base-Backbone interact. energy: -0.497 local terms energy: -280.079830 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -61.406 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -83.000 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -839.632802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.632802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.907559 (E_RNA) where: Base-Base interactions energy: -564.269 where: short stacking energy: -240.406 Base-Backbone interact. energy: -0.398 local terms energy: -277.240242 where: bonds (distance) C4'-P energy: -58.229 bonds (distance) P-C4' energy: -54.438 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -73.425 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -820.560803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.560803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.545764 (E_RNA) where: Base-Base interactions energy: -570.648 where: short stacking energy: -232.154 Base-Backbone interact. energy: -1.269 local terms energy: -250.195497 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -43.827 tors. eta vs tors. theta energy: -66.585 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -770.980309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.980309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.288450 (E_RNA) where: Base-Base interactions energy: -527.533 where: short stacking energy: -219.018 Base-Backbone interact. energy: -0.374 local terms energy: -245.382267 where: bonds (distance) C4'-P energy: -49.667 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -41.684 tors. eta vs tors. theta energy: -58.627 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -762.057567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.057567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.233395 (E_RNA) where: Base-Base interactions energy: -520.854 where: short stacking energy: -200.765 Base-Backbone interact. energy: -0.403 local terms energy: -241.976725 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -58.104 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -55.403 Dist. restrs. and SS energy: 1.176 (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: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -736.605222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.605222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.885694 (E_RNA) where: Base-Base interactions energy: -512.073 where: short stacking energy: -206.626 Base-Backbone interact. energy: -0.180 local terms energy: -226.722667 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -693.436371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.436371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.454511 (E_RNA) where: Base-Base interactions energy: -473.195 where: short stacking energy: -184.276 Base-Backbone interact. energy: -1.149 local terms energy: -223.110405 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -56.167 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -665.506360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.506360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.367730 (E_RNA) where: Base-Base interactions energy: -447.581 where: short stacking energy: -168.222 Base-Backbone interact. energy: -3.147 local terms energy: -219.638906 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -56.486 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 4.861 (S_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: 50 Temperature: 1.300000 Total energy: -626.331289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.331289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.709973 (E_RNA) where: Base-Base interactions energy: -444.022 where: short stacking energy: -180.399 Base-Backbone interact. energy: 0.897 local terms energy: -191.584517 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 8.379 (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: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -607.546802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.546802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.196384 (E_RNA) where: Base-Base interactions energy: -434.233 where: short stacking energy: -159.723 Base-Backbone interact. energy: 3.487 local terms energy: -181.119748 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 3.650 (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: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -911.996002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.996002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.408219 (E_RNA) where: Base-Base interactions energy: -633.109 where: short stacking energy: -267.481 Base-Backbone interact. energy: -0.376 local terms energy: -279.923043 where: bonds (distance) C4'-P energy: -52.148 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -58.887 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -83.402 Dist. restrs. and SS energy: 1.412 (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: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -834.453149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.453149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.255515 (E_RNA) where: Base-Base interactions energy: -569.031 where: short stacking energy: -237.089 Base-Backbone interact. energy: -0.644 local terms energy: -266.580929 where: bonds (distance) C4'-P energy: -53.835 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -41.607 tors. eta vs tors. theta energy: -69.507 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -848.512829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.512829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.842901 (E_RNA) where: Base-Base interactions energy: -590.745 where: short stacking energy: -240.194 Base-Backbone interact. energy: 1.574 local terms energy: -261.671571 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -73.695 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -782.310039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.310039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.378989 (E_RNA) where: Base-Base interactions energy: -519.463 where: short stacking energy: -226.003 Base-Backbone interact. energy: -0.362 local terms energy: -264.554049 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -44.759 tors. eta vs tors. theta energy: -68.440 Dist. restrs. and SS energy: 2.069 (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: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -749.795697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.795697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.553285 (E_RNA) where: Base-Base interactions energy: -513.533 where: short stacking energy: -213.483 Base-Backbone interact. energy: -1.333 local terms energy: -238.687068 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -57.832 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -728.183882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.183882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.392724 (E_RNA) where: Base-Base interactions energy: -507.207 where: short stacking energy: -194.584 Base-Backbone interact. energy: -1.736 local terms energy: -222.970540 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -719.672776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.672776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.277314 (E_RNA) where: Base-Base interactions energy: -511.935 where: short stacking energy: -202.170 Base-Backbone interact. energy: -0.242 local terms energy: -209.100606 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -56.285 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -660.808419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.808419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.934613 (E_RNA) where: Base-Base interactions energy: -461.301 where: short stacking energy: -190.381 Base-Backbone interact. energy: -0.270 local terms energy: -207.724936 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: 8.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -634.244501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.244501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.448981 (E_RNA) where: Base-Base interactions energy: -421.818 where: short stacking energy: -163.515 Base-Backbone interact. energy: -1.037 local terms energy: -218.594285 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 7.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -628.752796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.752796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.249438 (E_RNA) where: Base-Base interactions energy: -434.008 where: short stacking energy: -162.410 Base-Backbone interact. energy: 3.390 local terms energy: -199.631536 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -921.136866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.136866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.222721 (E_RNA) where: Base-Base interactions energy: -621.471 where: short stacking energy: -267.182 Base-Backbone interact. energy: -1.730 local terms energy: -301.040234 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -61.568 flat angles P-C4'-P energy: -44.777 tors. eta vs tors. theta energy: -84.812 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -830.033437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.033437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.898471 (E_RNA) where: Base-Base interactions energy: -575.572 where: short stacking energy: -231.126 Base-Backbone interact. energy: 0.346 local terms energy: -257.683607 where: bonds (distance) C4'-P energy: -51.341 bonds (distance) P-C4' energy: -57.326 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -63.237 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -842.237852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.237852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.798672 (E_RNA) where: Base-Base interactions energy: -574.194 where: short stacking energy: -236.080 Base-Backbone interact. energy: -0.107 local terms energy: -269.497615 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -61.330 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -71.923 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: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -772.486394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.486394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.249032 (E_RNA) where: Base-Base interactions energy: -534.894 where: short stacking energy: -228.206 Base-Backbone interact. energy: 0.211 local terms energy: -240.566443 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -62.671 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -754.318119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.318119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.521797 (E_RNA) where: Base-Base interactions energy: -517.885 where: short stacking energy: -227.470 Base-Backbone interact. energy: -1.085 local terms energy: -237.552158 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -57.466 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -63.532 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -741.080345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.080345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.176258 (E_RNA) where: Base-Base interactions energy: -514.312 where: short stacking energy: -208.092 Base-Backbone interact. energy: -0.577 local terms energy: -230.529845 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -52.984 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -56.623 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -693.688641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.688641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.231462 (E_RNA) where: Base-Base interactions energy: -483.515 where: short stacking energy: -196.289 Base-Backbone interact. energy: -1.192 local terms energy: -210.523795 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -53.250 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: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -669.570296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.570296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.792417 (E_RNA) where: Base-Base interactions energy: -467.663 where: short stacking energy: -185.825 Base-Backbone interact. energy: 0.917 local terms energy: -206.045946 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -645.800398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.800398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.415473 (E_RNA) where: Base-Base interactions energy: -437.370 where: short stacking energy: -175.496 Base-Backbone interact. energy: -1.285 local terms energy: -210.760193 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -596.584782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.584782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.482742 (E_RNA) where: Base-Base interactions energy: -419.120 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.955 local terms energy: -178.407952 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 1.898 (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: 53 Temperature: 0.900000 Total energy: -916.685175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.685175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.746873 (E_RNA) where: Base-Base interactions energy: -624.627 where: short stacking energy: -255.981 Base-Backbone interact. energy: 2.330 local terms energy: -296.450316 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -62.050 flat angles P-C4'-P energy: -43.938 tors. eta vs tors. theta energy: -81.805 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -851.211050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.211050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.442248 (E_RNA) where: Base-Base interactions energy: -578.027 where: short stacking energy: -239.076 Base-Backbone interact. energy: -0.604 local terms energy: -273.811317 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -57.362 flat angles C4'-P-C4' energy: -58.388 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -68.572 Dist. restrs. and SS energy: 1.231 (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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -841.331308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.331308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.978274 (E_RNA) where: Base-Base interactions energy: -573.406 where: short stacking energy: -228.984 Base-Backbone interact. energy: -0.484 local terms energy: -268.087846 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -60.495 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -71.991 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -787.930190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.930190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.196839 (E_RNA) where: Base-Base interactions energy: -545.162 where: short stacking energy: -227.257 Base-Backbone interact. energy: -1.055 local terms energy: -243.979373 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -69.095 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -737.193146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.193146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.124974 (E_RNA) where: Base-Base interactions energy: -517.608 where: short stacking energy: -224.909 Base-Backbone interact. energy: -0.399 local terms energy: -222.117799 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -58.266 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: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -752.237374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.237374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.395793 (E_RNA) where: Base-Base interactions energy: -541.789 where: short stacking energy: -211.906 Base-Backbone interact. energy: -0.766 local terms energy: -211.412523 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -683.188921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.188921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.054902 (E_RNA) where: Base-Base interactions energy: -485.089 where: short stacking energy: -200.242 Base-Backbone interact. energy: -1.046 local terms energy: -200.919615 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 3.866 (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: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -660.779674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.779674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.726934 (E_RNA) where: Base-Base interactions energy: -471.535 where: short stacking energy: -176.858 Base-Backbone interact. energy: 0.717 local terms energy: -195.908881 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 5.947 (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: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -671.793493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.793493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.818110 (E_RNA) where: Base-Base interactions energy: -481.142 where: short stacking energy: -195.975 Base-Backbone interact. energy: -0.014 local terms energy: -192.661736 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -637.146090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.146090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.843288 (E_RNA) where: Base-Base interactions energy: -446.056 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.247 local terms energy: -194.540266 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 3.697 (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: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -915.691753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.691753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.599763 (E_RNA) where: Base-Base interactions energy: -636.725 where: short stacking energy: -257.934 Base-Backbone interact. energy: -0.672 local terms energy: -280.202805 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -60.647 flat angles P-C4'-P energy: -43.283 tors. eta vs tors. theta energy: -80.922 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -847.325667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.325667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.883868 (E_RNA) where: Base-Base interactions energy: -589.443 where: short stacking energy: -236.878 Base-Backbone interact. energy: -1.149 local terms energy: -258.292031 where: bonds (distance) C4'-P energy: -51.980 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -68.878 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -835.139237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.139237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.449316 (E_RNA) where: Base-Base interactions energy: -577.159 where: short stacking energy: -248.958 Base-Backbone interact. energy: 0.220 local terms energy: -258.509725 where: bonds (distance) C4'-P energy: -51.128 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -70.865 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: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -795.472201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.472201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.884209 (E_RNA) where: Base-Base interactions energy: -530.776 where: short stacking energy: -234.646 Base-Backbone interact. energy: -1.653 local terms energy: -267.455014 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -72.927 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -781.450559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.450559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.050076 (E_RNA) where: Base-Base interactions energy: -545.762 where: short stacking energy: -230.895 Base-Backbone interact. energy: 0.636 local terms energy: -236.924347 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -65.165 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -704.138409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.138409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.631463 (E_RNA) where: Base-Base interactions energy: -508.311 where: short stacking energy: -210.722 Base-Backbone interact. energy: -0.440 local terms energy: -195.881241 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -658.469555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.469555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.896371 (E_RNA) where: Base-Base interactions energy: -447.530 where: short stacking energy: -164.692 Base-Backbone interact. energy: -1.059 local terms energy: -213.307045 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 3.427 (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: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -667.541940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.541940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.868389 (E_RNA) where: Base-Base interactions energy: -465.413 where: short stacking energy: -192.233 Base-Backbone interact. energy: -0.613 local terms energy: -204.842187 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -55.039 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -665.103303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.103303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.728123 (E_RNA) where: Base-Base interactions energy: -470.760 where: short stacking energy: -188.578 Base-Backbone interact. energy: -0.088 local terms energy: -197.880895 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -55.390 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -652.842989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.842989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.359917 (E_RNA) where: Base-Base interactions energy: -457.393 where: short stacking energy: -184.322 Base-Backbone interact. energy: -0.383 local terms energy: -196.583859 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -51.140 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: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -910.464572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.464572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.738269 (E_RNA) where: Base-Base interactions energy: -631.639 where: short stacking energy: -265.244 Base-Backbone interact. energy: -0.783 local terms energy: -279.315850 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -54.206 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -86.540 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -877.184522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.184522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.530308 (E_RNA) where: Base-Base interactions energy: -610.211 where: short stacking energy: -256.289 Base-Backbone interact. energy: -0.700 local terms energy: -269.677776 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -60.270 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -76.428 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.058 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -838.986877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.986877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.606234 (E_RNA) where: Base-Base interactions energy: -587.679 where: short stacking energy: -232.923 Base-Backbone interact. energy: -0.947 local terms energy: -252.980764 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -66.581 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -769.408784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.408784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.831814 (E_RNA) where: Base-Base interactions energy: -532.392 where: short stacking energy: -223.038 Base-Backbone interact. energy: -0.863 local terms energy: -237.698914 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -58.293 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -778.279516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.279516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.743257 (E_RNA) where: Base-Base interactions energy: -530.544 where: short stacking energy: -213.475 Base-Backbone interact. energy: -1.359 local terms energy: -248.093733 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -58.836 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -61.653 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -731.636544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.636544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.504001 (E_RNA) where: Base-Base interactions energy: -505.215 where: short stacking energy: -202.990 Base-Backbone interact. energy: -0.499 local terms energy: -227.789798 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -53.155 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -670.598801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.598801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.426401 (E_RNA) where: Base-Base interactions energy: -446.826 where: short stacking energy: -175.068 Base-Backbone interact. energy: -1.606 local terms energy: -228.994007 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -55.292 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -39.948 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 6.828 (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: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -678.771857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.771857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.391549 (E_RNA) where: Base-Base interactions energy: -492.296 where: short stacking energy: -194.559 Base-Backbone interact. energy: -1.253 local terms energy: -186.842778 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -645.979653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.979653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.556569 (E_RNA) where: Base-Base interactions energy: -450.099 where: short stacking energy: -177.920 Base-Backbone interact. energy: -0.309 local terms energy: -197.147911 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -624.646414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.646414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.989863 (E_RNA) where: Base-Base interactions energy: -421.134 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.700 local terms energy: -209.155554 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 6.343 (S_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: 56 Temperature: 0.900000 Total energy: -910.099904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.099904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.628672 (E_RNA) where: Base-Base interactions energy: -614.171 where: short stacking energy: -265.294 Base-Backbone interact. energy: -1.447 local terms energy: -297.011344 where: bonds (distance) C4'-P energy: -55.097 bonds (distance) P-C4' energy: -57.392 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -45.547 tors. eta vs tors. theta energy: -82.818 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -853.838838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.838838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.355746 (E_RNA) where: Base-Base interactions energy: -591.849 where: short stacking energy: -249.730 Base-Backbone interact. energy: -0.136 local terms energy: -262.371220 where: bonds (distance) C4'-P energy: -49.768 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -53.844 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -78.832 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: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -826.490932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.490932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.341973 (E_RNA) where: Base-Base interactions energy: -583.460 where: short stacking energy: -236.236 Base-Backbone interact. energy: -0.360 local terms energy: -245.806783 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -66.911 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -751.389359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.389359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.414601 (E_RNA) where: Base-Base interactions energy: -504.964 where: short stacking energy: -208.918 Base-Backbone interact. energy: -1.188 local terms energy: -246.262654 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -54.428 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -57.039 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: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -767.972099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.972099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.238027 (E_RNA) where: Base-Base interactions energy: -540.974 where: short stacking energy: -223.253 Base-Backbone interact. energy: -0.817 local terms energy: -231.446976 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -54.349 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -53.592 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -728.758676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.758676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.130826 (E_RNA) where: Base-Base interactions energy: -505.250 where: short stacking energy: -193.303 Base-Backbone interact. energy: 0.368 local terms energy: -225.400165 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -58.200 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -684.463540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.463540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.670601 (E_RNA) where: Base-Base interactions energy: -466.373 where: short stacking energy: -184.916 Base-Backbone interact. energy: -0.493 local terms energy: -219.804127 where: bonds (distance) C4'-P energy: -48.876 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -53.523 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -656.660654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.660654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.392230 (E_RNA) where: Base-Base interactions energy: -455.514 where: short stacking energy: -173.301 Base-Backbone interact. energy: 5.736 local terms energy: -208.613869 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -43.398 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: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -648.605077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.605077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.169616 (E_RNA) where: Base-Base interactions energy: -448.135 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.875 local terms energy: -201.160153 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -49.946 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 1.565 (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: 56 Temperature: 1.350000 Total energy: -639.165273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.165273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.133532 (E_RNA) where: Base-Base interactions energy: -440.198 where: short stacking energy: -165.363 Base-Backbone interact. energy: 0.749 local terms energy: -202.683868 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -905.970682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.970682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.250832 (E_RNA) where: Base-Base interactions energy: -625.737 where: short stacking energy: -264.661 Base-Backbone interact. energy: -0.948 local terms energy: -281.566329 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -59.537 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -79.621 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -852.765473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.765473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.278824 (E_RNA) where: Base-Base interactions energy: -592.310 where: short stacking energy: -248.641 Base-Backbone interact. energy: -0.980 local terms energy: -261.350149 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -50.691 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -76.997 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -833.049599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.049599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.762620 (E_RNA) where: Base-Base interactions energy: -579.841 where: short stacking energy: -233.539 Base-Backbone interact. energy: -0.195 local terms energy: -256.946697 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -56.347 flat angles P-C4'-P energy: -43.336 tors. eta vs tors. theta energy: -63.455 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -760.153409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.153409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.270887 (E_RNA) where: Base-Base interactions energy: -536.659 where: short stacking energy: -224.412 Base-Backbone interact. energy: 0.257 local terms energy: -226.868703 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -55.997 Dist. restrs. and SS energy: 3.117 (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: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -779.194240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.194240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.806433 (E_RNA) where: Base-Base interactions energy: -527.664 where: short stacking energy: -223.701 Base-Backbone interact. energy: -0.481 local terms energy: -252.661469 where: bonds (distance) C4'-P energy: -48.240 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -65.708 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -735.860563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.860563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.513837 (E_RNA) where: Base-Base interactions energy: -505.473 where: short stacking energy: -187.894 Base-Backbone interact. energy: -0.943 local terms energy: -230.097941 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -689.677585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.677585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.983907 (E_RNA) where: Base-Base interactions energy: -483.800 where: short stacking energy: -192.794 Base-Backbone interact. energy: 0.034 local terms energy: -210.217904 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -52.944 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -686.125011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.125011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.508534 (E_RNA) where: Base-Base interactions energy: -469.188 where: short stacking energy: -190.064 Base-Backbone interact. energy: -0.227 local terms energy: -220.093348 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -57.144 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -644.150688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.150688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.778576 (E_RNA) where: Base-Base interactions energy: -439.063 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.752 local terms energy: -206.963472 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -53.904 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -30.499 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: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -629.980231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.980231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.454396 (E_RNA) where: Base-Base interactions energy: -446.006 where: short stacking energy: -168.427 Base-Backbone interact. energy: 0.361 local terms energy: -189.809814 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -908.756179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.756179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.509389 (E_RNA) where: Base-Base interactions energy: -616.247 where: short stacking energy: -258.439 Base-Backbone interact. energy: -0.140 local terms energy: -294.122882 where: bonds (distance) C4'-P energy: -52.606 bonds (distance) P-C4' energy: -60.766 flat angles C4'-P-C4' energy: -61.474 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -82.161 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -877.133813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.133813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.820263 (E_RNA) where: Base-Base interactions energy: -604.836 where: short stacking energy: -266.054 Base-Backbone interact. energy: -0.244 local terms energy: -272.740366 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -54.365 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -78.702 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -841.941523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.941523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.921836 (E_RNA) where: Base-Base interactions energy: -587.891 where: short stacking energy: -250.001 Base-Backbone interact. energy: -0.515 local terms energy: -255.515448 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -56.504 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -71.500 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -780.467561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.467561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.502014 (E_RNA) where: Base-Base interactions energy: -545.945 where: short stacking energy: -227.053 Base-Backbone interact. energy: -1.234 local terms energy: -234.322420 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -57.930 Dist. restrs. and SS energy: 1.034 (S_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: 58 Temperature: 1.100000 Total energy: -771.149818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.149818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.853885 (E_RNA) where: Base-Base interactions energy: -539.245 where: short stacking energy: -221.538 Base-Backbone interact. energy: 1.292 local terms energy: -233.900794 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -57.728 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -746.822035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.822035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.834122 (E_RNA) where: Base-Base interactions energy: -493.882 where: short stacking energy: -194.866 Base-Backbone interact. energy: -1.325 local terms energy: -254.627380 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -44.062 tors. eta vs tors. theta energy: -61.729 Dist. restrs. and SS energy: 3.012 (S_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: 58 Temperature: 1.200000 Total energy: -677.986409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.986409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.786074 (E_RNA) where: Base-Base interactions energy: -477.682 where: short stacking energy: -196.881 Base-Backbone interact. energy: 1.616 local terms energy: -208.720175 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -677.148684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.148684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.396439 (E_RNA) where: Base-Base interactions energy: -477.036 where: short stacking energy: -191.920 Base-Backbone interact. energy: -0.397 local terms energy: -202.963386 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -658.069469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.069469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.548177 (E_RNA) where: Base-Base interactions energy: -459.795 where: short stacking energy: -173.085 Base-Backbone interact. energy: 1.189 local terms energy: -207.942269 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 8.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -625.062465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.062465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.121815 (E_RNA) where: Base-Base interactions energy: -441.979 where: short stacking energy: -165.039 Base-Backbone interact. energy: 2.329 local terms energy: -188.471891 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 3.059 (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: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -905.016286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.016286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.120843 (E_RNA) where: Base-Base interactions energy: -618.721 where: short stacking energy: -268.173 Base-Backbone interact. energy: -0.730 local terms energy: -286.669241 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -55.211 flat angles C4'-P-C4' energy: -59.907 flat angles P-C4'-P energy: -42.557 tors. eta vs tors. theta energy: -83.383 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -860.679611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.679611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.140789 (E_RNA) where: Base-Base interactions energy: -592.152 where: short stacking energy: -261.984 Base-Backbone interact. energy: -0.984 local terms energy: -269.004305 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -57.240 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -75.774 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -840.283581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.283581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.927390 (E_RNA) where: Base-Base interactions energy: -600.315 where: short stacking energy: -243.950 Base-Backbone interact. energy: -0.345 local terms energy: -243.267221 where: bonds (distance) C4'-P energy: -50.581 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -54.934 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -63.651 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -758.111265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.111265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.600859 (E_RNA) where: Base-Base interactions energy: -527.392 where: short stacking energy: -228.351 Base-Backbone interact. energy: 0.547 local terms energy: -232.756009 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -55.322 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -775.076826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.076826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.354705 (E_RNA) where: Base-Base interactions energy: -521.813 where: short stacking energy: -208.308 Base-Backbone interact. energy: 0.222 local terms energy: -254.764305 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -53.791 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -61.263 Dist. restrs. and SS energy: 1.278 (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: 59 Temperature: 1.150000 Total energy: -727.256771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.256771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.495043 (E_RNA) where: Base-Base interactions energy: -500.844 where: short stacking energy: -213.386 Base-Backbone interact. energy: -0.616 local terms energy: -227.034549 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -61.127 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -694.374115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.374115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.566301 (E_RNA) where: Base-Base interactions energy: -475.724 where: short stacking energy: -202.133 Base-Backbone interact. energy: -1.253 local terms energy: -219.588667 where: bonds (distance) C4'-P energy: -50.706 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -676.432027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.432027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.030212 (E_RNA) where: Base-Base interactions energy: -473.552 where: short stacking energy: -187.082 Base-Backbone interact. energy: -1.409 local terms energy: -204.068998 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -630.267285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.267285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.070700 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.892 local terms energy: -206.301691 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 6.803 (S_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: 59 Temperature: 1.350000 Total energy: -614.579093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.579093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.645239 (E_RNA) where: Base-Base interactions energy: -422.289 where: short stacking energy: -171.919 Base-Backbone interact. energy: -1.821 local terms energy: -196.535907 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 6.066 (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: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -910.712578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.712578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.798513 (E_RNA) where: Base-Base interactions energy: -620.816 where: short stacking energy: -262.922 Base-Backbone interact. energy: -0.888 local terms energy: -291.094770 where: bonds (distance) C4'-P energy: -54.412 bonds (distance) P-C4' energy: -54.487 flat angles C4'-P-C4' energy: -59.809 flat angles P-C4'-P energy: -42.411 tors. eta vs tors. theta energy: -79.977 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: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -873.124988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.124988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.023608 (E_RNA) where: Base-Base interactions energy: -593.166 where: short stacking energy: -254.654 Base-Backbone interact. energy: -0.246 local terms energy: -280.611965 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -66.943 flat angles P-C4'-P energy: -40.620 tors. eta vs tors. theta energy: -81.262 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: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -828.910211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.910211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.860559 (E_RNA) where: Base-Base interactions energy: -551.133 where: short stacking energy: -227.335 Base-Backbone interact. energy: -0.125 local terms energy: -279.602726 where: bonds (distance) C4'-P energy: -58.406 bonds (distance) P-C4' energy: -59.328 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -65.804 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -767.907258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.907258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.049237 (E_RNA) where: Base-Base interactions energy: -525.274 where: short stacking energy: -212.872 Base-Backbone interact. energy: -0.424 local terms energy: -244.351245 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -58.236 Dist. restrs. and SS energy: 2.142 (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: 60 Temperature: 1.100000 Total energy: -732.133414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.133414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.684394 (E_RNA) where: Base-Base interactions energy: -489.013 where: short stacking energy: -184.839 Base-Backbone interact. energy: -0.695 local terms energy: -244.976633 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -768.445518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.445518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.843184 (E_RNA) where: Base-Base interactions energy: -533.761 where: short stacking energy: -217.310 Base-Backbone interact. energy: -0.580 local terms energy: -235.501809 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -52.985 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: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -711.622961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.622961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.707226 (E_RNA) where: Base-Base interactions energy: -511.934 where: short stacking energy: -201.590 Base-Backbone interact. energy: 1.021 local terms energy: -202.794046 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -674.533406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.533406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.654986 (E_RNA) where: Base-Base interactions energy: -453.991 where: short stacking energy: -175.534 Base-Backbone interact. energy: -1.122 local terms energy: -224.913857 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -52.856 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -645.482459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.482459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.520338 (E_RNA) where: Base-Base interactions energy: -451.276 where: short stacking energy: -178.801 Base-Backbone interact. energy: -1.391 local terms energy: -198.853964 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -643.216590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.216590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.144898 (E_RNA) where: Base-Base interactions energy: -442.766 where: short stacking energy: -180.052 Base-Backbone interact. energy: -0.277 local terms energy: -205.102036 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -907.909547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.909547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.256924 (E_RNA) where: Base-Base interactions energy: -630.094 where: short stacking energy: -268.150 Base-Backbone interact. energy: -0.285 local terms energy: -277.877342 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -52.085 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -82.422 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: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -872.710492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.710492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.947817 (E_RNA) where: Base-Base interactions energy: -599.380 where: short stacking energy: -243.758 Base-Backbone interact. energy: 1.467 local terms energy: -275.034143 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -75.366 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -849.904468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.904468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.428933 (E_RNA) where: Base-Base interactions energy: -596.524 where: short stacking energy: -233.095 Base-Backbone interact. energy: -2.041 local terms energy: -252.864139 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -55.742 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -64.914 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -767.108513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.108513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.839192 (E_RNA) where: Base-Base interactions energy: -530.722 where: short stacking energy: -213.123 Base-Backbone interact. energy: -1.092 local terms energy: -239.024670 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -56.984 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: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -770.373629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.373629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.397498 (E_RNA) where: Base-Base interactions energy: -533.074 where: short stacking energy: -227.888 Base-Backbone interact. energy: -0.564 local terms energy: -240.759173 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -38.714 tors. eta vs tors. theta energy: -72.877 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -759.624604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.624604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.152612 (E_RNA) where: Base-Base interactions energy: -531.387 where: short stacking energy: -217.455 Base-Backbone interact. energy: -2.671 local terms energy: -226.216753 where: bonds (distance) C4'-P energy: -51.373 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -57.345 Dist. restrs. and SS energy: 0.528 (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: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -672.527098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.527098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.263005 (E_RNA) where: Base-Base interactions energy: -474.231 where: short stacking energy: -181.283 Base-Backbone interact. energy: 0.208 local terms energy: -200.240137 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -657.589907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.589907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.721228 (E_RNA) where: Base-Base interactions energy: -457.072 where: short stacking energy: -184.782 Base-Backbone interact. energy: -0.088 local terms energy: -205.736346 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -656.941219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.941219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.340893 (E_RNA) where: Base-Base interactions energy: -447.058 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.543 local terms energy: -210.740224 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -649.479019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.479019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.277393 (E_RNA) where: Base-Base interactions energy: -459.443 where: short stacking energy: -175.844 Base-Backbone interact. energy: -0.833 local terms energy: -194.001756 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -890.667952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.667952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.551285 (E_RNA) where: Base-Base interactions energy: -615.777 where: short stacking energy: -242.232 Base-Backbone interact. energy: -0.497 local terms energy: -275.277438 where: bonds (distance) C4'-P energy: -54.803 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -58.972 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -70.092 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -886.024418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.024418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.027475 (E_RNA) where: Base-Base interactions energy: -612.579 where: short stacking energy: -261.878 Base-Backbone interact. energy: 0.607 local terms energy: -275.055648 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -58.629 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -79.441 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -860.377821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.377821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.576953 (E_RNA) where: Base-Base interactions energy: -609.016 where: short stacking energy: -246.924 Base-Backbone interact. energy: -0.368 local terms energy: -254.193165 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -58.543 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -71.399 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -767.214591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.214591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.110388 (E_RNA) where: Base-Base interactions energy: -531.681 where: short stacking energy: -222.940 Base-Backbone interact. energy: 0.556 local terms energy: -242.985048 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -58.298 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -57.643 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -748.256375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.256375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.870668 (E_RNA) where: Base-Base interactions energy: -527.236 where: short stacking energy: -224.042 Base-Backbone interact. energy: -0.348 local terms energy: -227.286127 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -64.203 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -761.154640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.154640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.975668 (E_RNA) where: Base-Base interactions energy: -526.113 where: short stacking energy: -212.969 Base-Backbone interact. energy: -0.646 local terms energy: -235.216255 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -54.993 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -63.378 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -700.796537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.796537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.614943 (E_RNA) where: Base-Base interactions energy: -485.147 where: short stacking energy: -190.669 Base-Backbone interact. energy: -1.220 local terms energy: -216.248557 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -655.549691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.549691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.648853 (E_RNA) where: Base-Base interactions energy: -470.648 where: short stacking energy: -172.375 Base-Backbone interact. energy: -2.758 local terms energy: -183.243113 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -679.005372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.005372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.432999 (E_RNA) where: Base-Base interactions energy: -478.743 where: short stacking energy: -179.442 Base-Backbone interact. energy: -1.409 local terms energy: -199.281250 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -47.608 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: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -636.185756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.185756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.238807 (E_RNA) where: Base-Base interactions energy: -444.367 where: short stacking energy: -174.795 Base-Backbone interact. energy: 3.031 local terms energy: -197.903029 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -52.161 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 3.053 (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: 63 Temperature: 0.900000 Total energy: -885.058841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.058841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.335375 (E_RNA) where: Base-Base interactions energy: -609.816 where: short stacking energy: -254.553 Base-Backbone interact. energy: -0.485 local terms energy: -276.034583 where: bonds (distance) C4'-P energy: -55.799 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -55.203 flat angles P-C4'-P energy: -44.547 tors. eta vs tors. theta energy: -70.862 Dist. restrs. and SS energy: 1.277 (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: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -872.332614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.332614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.756509 (E_RNA) where: Base-Base interactions energy: -614.080 where: short stacking energy: -237.200 Base-Backbone interact. energy: 0.369 local terms energy: -262.045590 where: bonds (distance) C4'-P energy: -56.490 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -53.543 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -73.161 Dist. restrs. and SS energy: 3.424 (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: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -848.560133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.560133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.049796 (E_RNA) where: Base-Base interactions energy: -591.723 where: short stacking energy: -251.894 Base-Backbone interact. energy: 2.518 local terms energy: -259.844587 where: bonds (distance) C4'-P energy: -49.980 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -56.738 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -76.096 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -767.487718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.487718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.670498 (E_RNA) where: Base-Base interactions energy: -520.876 where: short stacking energy: -211.479 Base-Backbone interact. energy: 0.337 local terms energy: -247.131007 where: bonds (distance) C4'-P energy: -53.134 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -43.562 tors. eta vs tors. theta energy: -60.967 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -746.264233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.264233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.221658 (E_RNA) where: Base-Base interactions energy: -502.442 where: short stacking energy: -206.623 Base-Backbone interact. energy: -0.400 local terms energy: -244.379906 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -40.779 tors. eta vs tors. theta energy: -60.518 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: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -731.835206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.835206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.692840 (E_RNA) where: Base-Base interactions energy: -505.197 where: short stacking energy: -196.781 Base-Backbone interact. energy: -1.439 local terms energy: -226.057237 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -57.666 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -727.723677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.723677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.219222 (E_RNA) where: Base-Base interactions energy: -513.128 where: short stacking energy: -197.960 Base-Backbone interact. energy: -1.102 local terms energy: -213.988369 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -48.072 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -48.939 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: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -685.619922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.619922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.924107 (E_RNA) where: Base-Base interactions energy: -471.862 where: short stacking energy: -183.459 Base-Backbone interact. energy: -0.743 local terms energy: -220.319393 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -652.702050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.702050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.964321 (E_RNA) where: Base-Base interactions energy: -480.103 where: short stacking energy: -212.415 Base-Backbone interact. energy: -0.855 local terms energy: -179.005767 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -57.623 Dist. restrs. and SS energy: 7.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -629.801956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.801956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.554100 (E_RNA) where: Base-Base interactions energy: -447.445 where: short stacking energy: -162.601 Base-Backbone interact. energy: 2.092 local terms energy: -186.200560 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -880.556222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.556222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.942444 (E_RNA) where: Base-Base interactions energy: -603.110 where: short stacking energy: -259.795 Base-Backbone interact. energy: -1.432 local terms energy: -279.399925 where: bonds (distance) C4'-P energy: -50.291 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -60.633 flat angles P-C4'-P energy: -41.913 tors. eta vs tors. theta energy: -74.488 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -882.835915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.835915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.004172 (E_RNA) where: Base-Base interactions energy: -609.337 where: short stacking energy: -256.080 Base-Backbone interact. energy: -0.878 local terms energy: -272.788951 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -80.889 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -843.881526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.881526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.574738 (E_RNA) where: Base-Base interactions energy: -590.634 where: short stacking energy: -242.181 Base-Backbone interact. energy: -0.117 local terms energy: -253.824178 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -70.467 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: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -762.123628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.123628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.825252 (E_RNA) where: Base-Base interactions energy: -519.421 where: short stacking energy: -209.793 Base-Backbone interact. energy: 0.117 local terms energy: -250.521652 where: bonds (distance) C4'-P energy: -54.068 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -63.935 Dist. restrs. and SS energy: 7.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -747.206157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.206157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.260583 (E_RNA) where: Base-Base interactions energy: -517.243 where: short stacking energy: -203.547 Base-Backbone interact. energy: -1.357 local terms energy: -230.660476 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -709.161658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.161658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.240734 (E_RNA) where: Base-Base interactions energy: -497.774 where: short stacking energy: -184.539 Base-Backbone interact. energy: 0.025 local terms energy: -214.492145 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -53.317 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -47.623 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: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -753.714254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.714254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.934527 (E_RNA) where: Base-Base interactions energy: -509.254 where: short stacking energy: -200.766 Base-Backbone interact. energy: -1.729 local terms energy: -243.951884 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -53.635 Dist. restrs. and SS energy: 1.220 (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: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -694.200912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.200912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.760564 (E_RNA) where: Base-Base interactions energy: -489.400 where: short stacking energy: -192.821 Base-Backbone interact. energy: -0.298 local terms energy: -208.062369 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -646.306446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.306446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.441686 (E_RNA) where: Base-Base interactions energy: -440.123 where: short stacking energy: -181.569 Base-Backbone interact. energy: -2.080 local terms energy: -207.239011 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -634.856039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.856039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.483638 (E_RNA) where: Base-Base interactions energy: -444.864 where: short stacking energy: -179.383 Base-Backbone interact. energy: -0.879 local terms energy: -195.740029 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 6.628 (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: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -891.561330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.561330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.547861 (E_RNA) where: Base-Base interactions energy: -614.700 where: short stacking energy: -262.089 Base-Backbone interact. energy: 0.668 local terms energy: -280.516553 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -65.241 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -41.137 tors. eta vs tors. theta energy: -75.878 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -873.336452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.336452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.086586 (E_RNA) where: Base-Base interactions energy: -598.407 where: short stacking energy: -259.040 Base-Backbone interact. energy: -0.144 local terms energy: -275.536374 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -56.645 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -83.862 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -864.821178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.821178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.649167 (E_RNA) where: Base-Base interactions energy: -606.392 where: short stacking energy: -255.894 Base-Backbone interact. energy: -0.658 local terms energy: -258.599761 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -77.538 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: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -748.940040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.940040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.487723 (E_RNA) where: Base-Base interactions energy: -499.199 where: short stacking energy: -220.838 Base-Backbone interact. energy: -0.740 local terms energy: -250.548459 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -61.709 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -751.803701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.803701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.441954 (E_RNA) where: Base-Base interactions energy: -528.910 where: short stacking energy: -202.909 Base-Backbone interact. energy: 0.397 local terms energy: -224.927988 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -760.283482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.283482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.284593 (E_RNA) where: Base-Base interactions energy: -524.844 where: short stacking energy: -225.872 Base-Backbone interact. energy: 1.676 local terms energy: -239.116766 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -55.947 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -61.680 Dist. restrs. and SS energy: 2.001 (S_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: 65 Temperature: 1.200000 Total energy: -702.220589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.220589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.742021 (E_RNA) where: Base-Base interactions energy: -482.227 where: short stacking energy: -190.381 Base-Backbone interact. energy: -0.127 local terms energy: -223.387400 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -686.034303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.034303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.312882 (E_RNA) where: Base-Base interactions energy: -472.883 where: short stacking energy: -193.745 Base-Backbone interact. energy: -0.793 local terms energy: -216.636658 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -50.146 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: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -669.591437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.591437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.992277 (E_RNA) where: Base-Base interactions energy: -465.197 where: short stacking energy: -190.141 Base-Backbone interact. energy: 0.030 local terms energy: -207.825123 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -632.932485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.932485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.561932 (E_RNA) where: Base-Base interactions energy: -442.151 where: short stacking energy: -184.087 Base-Backbone interact. energy: -1.020 local terms energy: -195.390375 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 5.629 (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: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -880.127730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.127730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.974510 (E_RNA) where: Base-Base interactions energy: -600.550 where: short stacking energy: -250.110 Base-Backbone interact. energy: -0.663 local terms energy: -279.760878 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -57.450 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -74.565 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -861.659670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.659670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.911744 (E_RNA) where: Base-Base interactions energy: -593.125 where: short stacking energy: -255.795 Base-Backbone interact. energy: -0.157 local terms energy: -269.630470 where: bonds (distance) C4'-P energy: -54.863 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -74.282 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -860.144229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.144229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.838785 (E_RNA) where: Base-Base interactions energy: -593.580 where: short stacking energy: -253.906 Base-Backbone interact. energy: -0.593 local terms energy: -267.665857 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -78.595 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -767.586553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.586553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.459460 (E_RNA) where: Base-Base interactions energy: -528.275 where: short stacking energy: -218.668 Base-Backbone interact. energy: 0.469 local terms energy: -240.654055 where: bonds (distance) C4'-P energy: -49.518 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -55.860 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: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -788.014959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.014959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.734283 (E_RNA) where: Base-Base interactions energy: -539.606 where: short stacking energy: -242.873 Base-Backbone interact. energy: -1.245 local terms energy: -247.883132 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -72.497 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -758.753665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.753665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.109494 (E_RNA) where: Base-Base interactions energy: -517.360 where: short stacking energy: -205.426 Base-Backbone interact. energy: -1.209 local terms energy: -244.540474 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -59.386 Dist. restrs. and SS energy: 4.356 (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: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -711.368887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.368887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.100009 (E_RNA) where: Base-Base interactions energy: -485.165 where: short stacking energy: -197.878 Base-Backbone interact. energy: -1.185 local terms energy: -231.750229 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -65.337 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -702.128319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.128319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.578349 (E_RNA) where: Base-Base interactions energy: -491.238 where: short stacking energy: -199.339 Base-Backbone interact. energy: -1.926 local terms energy: -209.413658 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -54.734 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -627.514448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.514448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.095724 (E_RNA) where: Base-Base interactions energy: -439.334 where: short stacking energy: -178.841 Base-Backbone interact. energy: 2.475 local terms energy: -201.236699 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -55.567 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 10.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -633.731655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.731655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.966620 (E_RNA) where: Base-Base interactions energy: -453.208 where: short stacking energy: -182.603 Base-Backbone interact. energy: 0.787 local terms energy: -189.545341 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 8.235 (S_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: 67 Temperature: 0.900000 Total energy: -891.150484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.150484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.566571 (E_RNA) where: Base-Base interactions energy: -614.357 where: short stacking energy: -266.280 Base-Backbone interact. energy: -1.470 local terms energy: -276.739937 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -56.406 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -45.695 tors. eta vs tors. theta energy: -77.029 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: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -864.368787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.368787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.727200 (E_RNA) where: Base-Base interactions energy: -586.896 where: short stacking energy: -253.789 Base-Backbone interact. energy: -0.302 local terms energy: -278.528894 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -61.959 flat angles P-C4'-P energy: -47.170 tors. eta vs tors. theta energy: -80.800 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -839.959512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.959512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.721292 (E_RNA) where: Base-Base interactions energy: -594.657 where: short stacking energy: -249.593 Base-Backbone interact. energy: -0.483 local terms energy: -246.581770 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -66.747 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -790.326248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.326248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.872473 (E_RNA) where: Base-Base interactions energy: -547.871 where: short stacking energy: -227.611 Base-Backbone interact. energy: -0.686 local terms energy: -244.315389 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -56.576 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -67.140 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -792.057008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.057008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.046958 (E_RNA) where: Base-Base interactions energy: -549.473 where: short stacking energy: -213.182 Base-Backbone interact. energy: 1.430 local terms energy: -245.003946 where: bonds (distance) C4'-P energy: -53.360 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -55.493 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -718.753536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.753536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.228733 (E_RNA) where: Base-Base interactions energy: -497.032 where: short stacking energy: -190.574 Base-Backbone interact. energy: -0.608 local terms energy: -222.588857 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 1.475 (S_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: 67 Temperature: 1.200000 Total energy: -724.697571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.697571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.413667 (E_RNA) where: Base-Base interactions energy: -511.192 where: short stacking energy: -190.721 Base-Backbone interact. energy: -1.680 local terms energy: -213.541463 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -671.017389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.017389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.287168 (E_RNA) where: Base-Base interactions energy: -471.836 where: short stacking energy: -186.186 Base-Backbone interact. energy: -1.614 local terms energy: -208.836929 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 11.270 (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: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -663.331913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.331913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.839380 (E_RNA) where: Base-Base interactions energy: -457.118 where: short stacking energy: -193.306 Base-Backbone interact. energy: -0.622 local terms energy: -209.100280 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -55.009 Dist. restrs. and SS energy: 3.507 (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: 67 Temperature: 1.350000 Total energy: -598.610747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.610747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.214521 (E_RNA) where: Base-Base interactions energy: -424.057 where: short stacking energy: -151.078 Base-Backbone interact. energy: 0.420 local terms energy: -180.576559 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -889.636475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.636475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.073773 (E_RNA) where: Base-Base interactions energy: -607.140 where: short stacking energy: -248.891 Base-Backbone interact. energy: -1.852 local terms energy: -282.081807 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -42.812 tors. eta vs tors. theta energy: -75.369 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -881.009705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.009705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.666049 (E_RNA) where: Base-Base interactions energy: -609.187 where: short stacking energy: -261.038 Base-Backbone interact. energy: -1.492 local terms energy: -271.987166 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -71.907 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -875.525881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.525881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.312222 (E_RNA) where: Base-Base interactions energy: -592.071 where: short stacking energy: -251.576 Base-Backbone interact. energy: -0.186 local terms energy: -285.054894 where: bonds (distance) C4'-P energy: -54.352 bonds (distance) P-C4' energy: -53.814 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -82.788 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -808.283878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.283878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.680742 (E_RNA) where: Base-Base interactions energy: -561.707 where: short stacking energy: -222.492 Base-Backbone interact. energy: -0.025 local terms energy: -247.949062 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -54.543 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -68.046 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: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -779.961986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.961986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.820725 (E_RNA) where: Base-Base interactions energy: -547.876 where: short stacking energy: -230.762 Base-Backbone interact. energy: -0.119 local terms energy: -232.825338 where: bonds (distance) C4'-P energy: -50.094 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -63.189 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -723.881790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.881790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.348412 (E_RNA) where: Base-Base interactions energy: -501.162 where: short stacking energy: -202.507 Base-Backbone interact. energy: 2.120 local terms energy: -227.306336 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -53.909 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -706.373837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.373837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.774994 (E_RNA) where: Base-Base interactions energy: -492.660 where: short stacking energy: -190.171 Base-Backbone interact. energy: -0.671 local terms energy: -214.444095 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -54.523 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -699.117392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.117392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.196709 (E_RNA) where: Base-Base interactions energy: -491.967 where: short stacking energy: -193.658 Base-Backbone interact. energy: 3.198 local terms energy: -216.818742 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -51.120 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -667.771201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.771201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.796720 (E_RNA) where: Base-Base interactions energy: -453.865 where: short stacking energy: -177.794 Base-Backbone interact. energy: -1.109 local terms energy: -213.822738 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -571.312089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.312089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.833303 (E_RNA) where: Base-Base interactions energy: -406.694 where: short stacking energy: -157.777 Base-Backbone interact. energy: -1.256 local terms energy: -172.882727 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 9.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -879.760074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.760074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.475587 (E_RNA) where: Base-Base interactions energy: -605.733 where: short stacking energy: -258.835 Base-Backbone interact. energy: 0.787 local terms energy: -276.553399 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -52.216 flat angles C4'-P-C4' energy: -55.132 flat angles P-C4'-P energy: -46.380 tors. eta vs tors. theta energy: -73.323 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -866.768602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.768602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.312088 (E_RNA) where: Base-Base interactions energy: -594.681 where: short stacking energy: -260.255 Base-Backbone interact. energy: -0.295 local terms energy: -275.336164 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -56.264 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -77.023 Dist. restrs. and SS energy: 3.543 (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: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -866.133782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.133782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.657994 (E_RNA) where: Base-Base interactions energy: -617.752 where: short stacking energy: -248.518 Base-Backbone interact. energy: -0.864 local terms energy: -249.042503 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -71.010 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -808.645019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.645019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.479017 (E_RNA) where: Base-Base interactions energy: -550.656 where: short stacking energy: -218.946 Base-Backbone interact. energy: -0.135 local terms energy: -258.688799 where: bonds (distance) C4'-P energy: -54.801 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -69.516 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: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -760.639595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.639595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.758515 (E_RNA) where: Base-Base interactions energy: -516.909 where: short stacking energy: -203.350 Base-Backbone interact. energy: -1.193 local terms energy: -243.656624 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -53.820 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -63.184 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -732.090842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.090842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.852449 (E_RNA) where: Base-Base interactions energy: -522.102 where: short stacking energy: -205.865 Base-Backbone interact. energy: -1.163 local terms energy: -212.587252 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -56.992 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -717.456039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.456039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.911062 (E_RNA) where: Base-Base interactions energy: -499.004 where: short stacking energy: -195.242 Base-Backbone interact. energy: -3.114 local terms energy: -221.793612 where: bonds (distance) C4'-P energy: -51.728 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -57.593 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -665.254025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.254025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.958032 (E_RNA) where: Base-Base interactions energy: -483.792 where: short stacking energy: -191.723 Base-Backbone interact. energy: -1.462 local terms energy: -185.703505 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -654.950174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.950174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.433541 (E_RNA) where: Base-Base interactions energy: -457.557 where: short stacking energy: -183.285 Base-Backbone interact. energy: -0.050 local terms energy: -203.826080 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -59.252 Dist. restrs. and SS energy: 6.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -621.785531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.785531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.616823 (E_RNA) where: Base-Base interactions energy: -454.925 where: short stacking energy: -172.818 Base-Backbone interact. energy: 4.948 local terms energy: -174.640515 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 2.831 (S_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: 70 Temperature: 0.900000 Total energy: -878.332761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.332761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.842381 (E_RNA) where: Base-Base interactions energy: -616.346 where: short stacking energy: -261.528 Base-Backbone interact. energy: -0.470 local terms energy: -264.026437 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -54.155 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -70.884 Dist. restrs. and SS energy: 2.510 (S_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: -872.750670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.750670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.073738 (E_RNA) where: Base-Base interactions energy: -609.473 where: short stacking energy: -268.664 Base-Backbone interact. energy: 1.097 local terms energy: -265.697762 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -53.677 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -78.508 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -877.090472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.090472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.432765 (E_RNA) where: Base-Base interactions energy: -609.137 where: short stacking energy: -252.916 Base-Backbone interact. energy: -0.227 local terms energy: -269.069085 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -81.373 Dist. restrs. and SS energy: 1.342 (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: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -822.078530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.078530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.968178 (E_RNA) where: Base-Base interactions energy: -567.118 where: short stacking energy: -238.576 Base-Backbone interact. energy: -0.254 local terms energy: -255.596165 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -55.495 flat angles C4'-P-C4' energy: -60.391 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -70.073 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -763.308275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.308275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.154127 (E_RNA) where: Base-Base interactions energy: -514.680 where: short stacking energy: -227.079 Base-Backbone interact. energy: -1.166 local terms energy: -250.308250 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -57.643 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -61.234 Dist. restrs. and SS energy: 2.846 (S_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: -758.016279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.016279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.227126 (E_RNA) where: Base-Base interactions energy: -514.672 where: short stacking energy: -211.100 Base-Backbone interact. energy: -0.518 local terms energy: -244.037830 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -57.518 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -62.795 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -696.092241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.092241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.055905 (E_RNA) where: Base-Base interactions energy: -476.237 where: short stacking energy: -196.039 Base-Backbone interact. energy: 0.960 local terms energy: -232.778613 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 11.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -690.718803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.718803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.995743 (E_RNA) where: Base-Base interactions energy: -485.034 where: short stacking energy: -198.863 Base-Backbone interact. energy: 1.086 local terms energy: -209.047262 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -55.655 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -627.252219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.252219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.235099 (E_RNA) where: Base-Base interactions energy: -440.474 where: short stacking energy: -164.065 Base-Backbone interact. energy: 0.849 local terms energy: -190.610384 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -609.942003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.942003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.411117 (E_RNA) where: Base-Base interactions energy: -424.729 where: short stacking energy: -150.393 Base-Backbone interact. energy: -1.210 local terms energy: -188.471803 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -868.761706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.761706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.642803 (E_RNA) where: Base-Base interactions energy: -599.897 where: short stacking energy: -258.473 Base-Backbone interact. energy: 1.149 local terms energy: -271.894557 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -56.442 flat angles P-C4'-P energy: -44.647 tors. eta vs tors. theta energy: -72.741 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -866.809660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.809660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.657183 (E_RNA) where: Base-Base interactions energy: -595.364 where: short stacking energy: -258.886 Base-Backbone interact. energy: -1.343 local terms energy: -271.251161 where: bonds (distance) C4'-P energy: -54.888 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -81.352 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -874.730453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.730453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.771762 (E_RNA) where: Base-Base interactions energy: -602.541 where: short stacking energy: -251.921 Base-Backbone interact. energy: -0.891 local terms energy: -272.340239 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -59.348 flat angles P-C4'-P energy: -47.679 tors. eta vs tors. theta energy: -69.985 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -809.689963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.689963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.431794 (E_RNA) where: Base-Base interactions energy: -547.856 where: short stacking energy: -221.463 Base-Backbone interact. energy: -0.729 local terms energy: -262.845888 where: bonds (distance) C4'-P energy: -53.275 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -41.277 tors. eta vs tors. theta energy: -67.968 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: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -742.006987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.006987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.837220 (E_RNA) where: Base-Base interactions energy: -509.237 where: short stacking energy: -206.164 Base-Backbone interact. energy: -1.385 local terms energy: -233.215113 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -54.057 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: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -779.061167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.061167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.875557 (E_RNA) where: Base-Base interactions energy: -537.329 where: short stacking energy: -230.881 Base-Backbone interact. energy: -1.455 local terms energy: -241.092180 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -56.808 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -67.209 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -707.949448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.949448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.376905 (E_RNA) where: Base-Base interactions energy: -486.941 where: short stacking energy: -196.895 Base-Backbone interact. energy: -1.246 local terms energy: -223.189476 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -53.380 Dist. restrs. and SS energy: 3.427 (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: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -661.422515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.422515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.120803 (E_RNA) where: Base-Base interactions energy: -453.249 where: short stacking energy: -186.952 Base-Backbone interact. energy: 2.138 local terms energy: -215.009931 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 4.698 (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: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -649.084018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.084018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.221699 (E_RNA) where: Base-Base interactions energy: -446.746 where: short stacking energy: -167.203 Base-Backbone interact. energy: -2.041 local terms energy: -206.433862 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -56.172 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 6.138 (S_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: -622.685959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.685959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.569334 (E_RNA) where: Base-Base interactions energy: -445.595 where: short stacking energy: -168.973 Base-Backbone interact. energy: -0.784 local terms energy: -183.190729 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -883.642690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.642690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.507270 (E_RNA) where: Base-Base interactions energy: -623.085 where: short stacking energy: -260.954 Base-Backbone interact. energy: -3.823 local terms energy: -257.599434 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -73.588 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: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -872.916932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.916932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.787947 (E_RNA) where: Base-Base interactions energy: -606.041 where: short stacking energy: -266.625 Base-Backbone interact. energy: 0.127 local terms energy: -268.874034 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -79.396 Dist. restrs. and SS energy: 1.871 (S_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: 72 Temperature: 1.000000 Total energy: -865.149591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.149591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.369548 (E_RNA) where: Base-Base interactions energy: -598.516 where: short stacking energy: -243.902 Base-Backbone interact. energy: -0.910 local terms energy: -266.943922 where: bonds (distance) C4'-P energy: -53.509 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -69.219 Dist. restrs. and SS energy: 1.220 (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: 72 Temperature: 1.050000 Total energy: -807.284676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.284676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.882429 (E_RNA) where: Base-Base interactions energy: -562.351 where: short stacking energy: -243.210 Base-Backbone interact. energy: -0.730 local terms energy: -245.801437 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -38.115 tors. eta vs tors. theta energy: -69.183 Dist. restrs. and SS energy: 1.598 (S_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: 72 Temperature: 1.100000 Total energy: -791.086081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.086081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.716293 (E_RNA) where: Base-Base interactions energy: -540.589 where: short stacking energy: -235.434 Base-Backbone interact. energy: -0.176 local terms energy: -250.951649 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -56.353 flat angles P-C4'-P energy: -43.160 tors. eta vs tors. theta energy: -61.049 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: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -726.073816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.073816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.725604 (E_RNA) where: Base-Base interactions energy: -493.156 where: short stacking energy: -216.457 Base-Backbone interact. energy: -1.933 local terms energy: -232.637015 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -62.070 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: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -673.917927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.917927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.160631 (E_RNA) where: Base-Base interactions energy: -474.321 where: short stacking energy: -180.358 Base-Backbone interact. energy: 0.434 local terms energy: -202.272924 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -669.379332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.379332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.706616 (E_RNA) where: Base-Base interactions energy: -458.826 where: short stacking energy: -188.232 Base-Backbone interact. energy: -0.993 local terms energy: -211.887682 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -656.025905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.025905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.679688 (E_RNA) where: Base-Base interactions energy: -469.105 where: short stacking energy: -178.772 Base-Backbone interact. energy: 4.436 local terms energy: -194.011067 where: bonds (distance) C4'-P energy: -49.729 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -622.680951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.680951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.807103 (E_RNA) where: Base-Base interactions energy: -442.835 where: short stacking energy: -174.408 Base-Backbone interact. energy: -0.767 local terms energy: -183.205774 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -40.617 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: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -876.461219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.461219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.425348 (E_RNA) where: Base-Base interactions energy: -605.577 where: short stacking energy: -246.294 Base-Backbone interact. energy: 0.395 local terms energy: -273.243615 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -60.921 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -73.821 Dist. restrs. and SS energy: 1.964 (S_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: 73 Temperature: 0.950000 Total energy: -891.518841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.518841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.166148 (E_RNA) where: Base-Base interactions energy: -624.757 where: short stacking energy: -256.469 Base-Backbone interact. energy: -0.562 local terms energy: -266.846751 where: bonds (distance) C4'-P energy: -50.706 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -57.002 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -76.686 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -841.575410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.575410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.233681 (E_RNA) where: Base-Base interactions energy: -584.941 where: short stacking energy: -256.738 Base-Backbone interact. energy: -0.532 local terms energy: -258.439733 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -59.192 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -75.018 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -804.461188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.461188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.897897 (E_RNA) where: Base-Base interactions energy: -554.373 where: short stacking energy: -232.872 Base-Backbone interact. energy: -0.694 local terms energy: -249.830816 where: bonds (distance) C4'-P energy: -52.806 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -66.722 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: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -789.508710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.508710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.574284 (E_RNA) where: Base-Base interactions energy: -545.462 where: short stacking energy: -227.605 Base-Backbone interact. energy: -2.008 local terms energy: -243.104569 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -61.773 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -698.736760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.736760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.223428 (E_RNA) where: Base-Base interactions energy: -493.732 where: short stacking energy: -189.437 Base-Backbone interact. energy: 1.021 local terms energy: -208.512414 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -707.060350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.060350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.274624 (E_RNA) where: Base-Base interactions energy: -502.357 where: short stacking energy: -199.868 Base-Backbone interact. energy: -0.529 local terms energy: -205.388598 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -48.086 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: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -672.711997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.711997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.649656 (E_RNA) where: Base-Base interactions energy: -462.213 where: short stacking energy: -186.341 Base-Backbone interact. energy: -0.579 local terms energy: -212.858333 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -622.251022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.251022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.659012 (E_RNA) where: Base-Base interactions energy: -458.122 where: short stacking energy: -165.749 Base-Backbone interact. energy: 1.002 local terms energy: -167.539394 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -30.365 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -632.990880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.990880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.378415 (E_RNA) where: Base-Base interactions energy: -443.728 where: short stacking energy: -177.198 Base-Backbone interact. energy: -0.996 local terms energy: -194.653843 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 6.388 (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: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -889.599512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.599512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.027019 (E_RNA) where: Base-Base interactions energy: -605.776 where: short stacking energy: -247.627 Base-Backbone interact. energy: -1.172 local terms energy: -283.078335 where: bonds (distance) C4'-P energy: -56.031 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -45.801 tors. eta vs tors. theta energy: -79.533 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: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -863.271345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.271345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.782701 (E_RNA) where: Base-Base interactions energy: -589.671 where: short stacking energy: -254.408 Base-Backbone interact. energy: -2.001 local terms energy: -273.110618 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -51.117 flat angles C4'-P-C4' energy: -61.956 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -71.520 Dist. restrs. and SS energy: 1.511 (S_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: -849.384976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.384976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.808647 (E_RNA) where: Base-Base interactions energy: -584.533 where: short stacking energy: -234.649 Base-Backbone interact. energy: -0.651 local terms energy: -265.971023 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -74.957 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -807.108618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.108618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.337208 (E_RNA) where: Base-Base interactions energy: -555.204 where: short stacking energy: -232.955 Base-Backbone interact. energy: -1.081 local terms energy: -251.052881 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -54.628 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -68.578 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: 74 Temperature: 1.100000 Total energy: -769.401220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.401220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.217696 (E_RNA) where: Base-Base interactions energy: -533.494 where: short stacking energy: -214.289 Base-Backbone interact. energy: -0.626 local terms energy: -237.097821 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -58.542 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -706.952843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.952843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.807583 (E_RNA) where: Base-Base interactions energy: -496.226 where: short stacking energy: -197.962 Base-Backbone interact. energy: -0.392 local terms energy: -214.189767 where: bonds (distance) C4'-P energy: -52.667 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -45.565 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: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -705.392187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.392187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.437815 (E_RNA) where: Base-Base interactions energy: -486.063 where: short stacking energy: -178.873 Base-Backbone interact. energy: 0.378 local terms energy: -223.752503 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -55.129 flat angles C4'-P-C4' energy: -50.301 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -673.756254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.756254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.886713 (E_RNA) where: Base-Base interactions energy: -463.745 where: short stacking energy: -181.243 Base-Backbone interact. energy: 0.939 local terms energy: -213.080877 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -44.094 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: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -643.638064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.638064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.479459 (E_RNA) where: Base-Base interactions energy: -457.982 where: short stacking energy: -181.147 Base-Backbone interact. energy: 2.471 local terms energy: -192.969119 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -600.981706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.981706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.618575 (E_RNA) where: Base-Base interactions energy: -410.338 where: short stacking energy: -150.597 Base-Backbone interact. energy: -1.230 local terms energy: -194.049999 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -903.480458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.480458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.404183 (E_RNA) where: Base-Base interactions energy: -630.182 where: short stacking energy: -246.446 Base-Backbone interact. energy: -0.491 local terms energy: -273.731736 where: bonds (distance) C4'-P energy: -56.312 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -53.226 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -77.191 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: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -850.034196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.034196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.533594 (E_RNA) where: Base-Base interactions energy: -591.597 where: short stacking energy: -255.043 Base-Backbone interact. energy: -0.146 local terms energy: -260.791277 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -60.885 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -75.326 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -832.756072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.756072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.519251 (E_RNA) where: Base-Base interactions energy: -566.571 where: short stacking energy: -228.485 Base-Backbone interact. energy: -1.159 local terms energy: -267.067037 where: bonds (distance) C4'-P energy: -55.063 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -59.992 flat angles P-C4'-P energy: -42.929 tors. eta vs tors. theta energy: -69.580 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -823.348389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.348389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.470907 (E_RNA) where: Base-Base interactions energy: -556.442 where: short stacking energy: -240.108 Base-Backbone interact. energy: -1.347 local terms energy: -266.681610 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -56.285 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -72.115 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -780.087547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.087547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.822547 (E_RNA) where: Base-Base interactions energy: -545.332 where: short stacking energy: -212.617 Base-Backbone interact. energy: 0.344 local terms energy: -236.834998 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -60.211 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -700.211059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.211059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.875164 (E_RNA) where: Base-Base interactions energy: -481.015 where: short stacking energy: -183.841 Base-Backbone interact. energy: -0.845 local terms energy: -222.670514 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -59.964 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -698.376915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.376915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.456108 (E_RNA) where: Base-Base interactions energy: -481.341 where: short stacking energy: -196.697 Base-Backbone interact. energy: -0.961 local terms energy: -219.154215 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -58.445 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: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -690.393264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.393264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.834544 (E_RNA) where: Base-Base interactions energy: -473.356 where: short stacking energy: -192.764 Base-Backbone interact. energy: -0.606 local terms energy: -219.871979 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -666.353629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.353629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.187529 (E_RNA) where: Base-Base interactions energy: -469.399 where: short stacking energy: -178.889 Base-Backbone interact. energy: 1.333 local terms energy: -203.181814 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -617.864345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.864345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.043137 (E_RNA) where: Base-Base interactions energy: -430.701 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.636 local terms energy: -192.706389 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -890.178360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.178360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.060069 (E_RNA) where: Base-Base interactions energy: -603.414 where: short stacking energy: -252.411 Base-Backbone interact. energy: 0.361 local terms energy: -289.007386 where: bonds (distance) C4'-P energy: -56.347 bonds (distance) P-C4' energy: -55.284 flat angles C4'-P-C4' energy: -56.637 flat angles P-C4'-P energy: -45.974 tors. eta vs tors. theta energy: -74.766 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -880.953612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.953612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.788522 (E_RNA) where: Base-Base interactions energy: -605.459 where: short stacking energy: -254.763 Base-Backbone interact. energy: 0.042 local terms energy: -276.371693 where: bonds (distance) C4'-P energy: -54.768 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -75.543 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -839.054313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.054313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.474522 (E_RNA) where: Base-Base interactions energy: -580.811 where: short stacking energy: -239.394 Base-Backbone interact. energy: 0.988 local terms energy: -259.651445 where: bonds (distance) C4'-P energy: -53.449 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -38.371 tors. eta vs tors. theta energy: -62.671 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -794.010997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.010997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.645967 (E_RNA) where: Base-Base interactions energy: -552.621 where: short stacking energy: -225.692 Base-Backbone interact. energy: -1.197 local terms energy: -240.827883 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -59.429 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -805.720736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.720736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.061631 (E_RNA) where: Base-Base interactions energy: -565.403 where: short stacking energy: -238.396 Base-Backbone interact. energy: 0.158 local terms energy: -240.816470 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -50.509 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -72.500 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -717.891068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.891068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.174180 (E_RNA) where: Base-Base interactions energy: -499.204 where: short stacking energy: -199.187 Base-Backbone interact. energy: -1.202 local terms energy: -221.768421 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -58.765 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: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -729.854506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.854506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.757176 (E_RNA) where: Base-Base interactions energy: -500.249 where: short stacking energy: -200.524 Base-Backbone interact. energy: 0.385 local terms energy: -230.892701 where: bonds (distance) C4'-P energy: -50.265 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -42.280 tors. eta vs tors. theta energy: -55.166 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -667.323760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.323760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.411980 (E_RNA) where: Base-Base interactions energy: -460.316 where: short stacking energy: -179.990 Base-Backbone interact. energy: -0.474 local terms energy: -210.621787 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 4.088 (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: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -633.506295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.506295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.320527 (E_RNA) where: Base-Base interactions energy: -425.745 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.743 local terms energy: -210.832716 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -597.917662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.917662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.240008 (E_RNA) where: Base-Base interactions energy: -426.678 where: short stacking energy: -158.599 Base-Backbone interact. energy: 1.961 local terms energy: -182.523525 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 9.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -890.048979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.048979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.407121 (E_RNA) where: Base-Base interactions energy: -622.830 where: short stacking energy: -261.953 Base-Backbone interact. energy: -0.711 local terms energy: -268.866042 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -76.875 Dist. restrs. and SS energy: 2.358 (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: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -901.402184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.402184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.312867 (E_RNA) where: Base-Base interactions energy: -632.175 where: short stacking energy: -263.752 Base-Backbone interact. energy: -0.814 local terms energy: -269.324484 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -56.532 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -80.072 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: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -808.493716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.493716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.443481 (E_RNA) where: Base-Base interactions energy: -548.660 where: short stacking energy: -233.925 Base-Backbone interact. energy: -1.472 local terms energy: -259.517746 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -66.285 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -795.515254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.515254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.807493 (E_RNA) where: Base-Base interactions energy: -533.686 where: short stacking energy: -227.830 Base-Backbone interact. energy: -1.203 local terms energy: -261.918845 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -53.638 flat angles C4'-P-C4' energy: -52.987 flat angles P-C4'-P energy: -39.974 tors. eta vs tors. theta energy: -63.910 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: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -755.586140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.586140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.031731 (E_RNA) where: Base-Base interactions energy: -516.429 where: short stacking energy: -208.875 Base-Backbone interact. energy: -0.343 local terms energy: -239.260020 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -60.518 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: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -749.904345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.904345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.528487 (E_RNA) where: Base-Base interactions energy: -499.966 where: short stacking energy: -200.922 Base-Backbone interact. energy: -2.640 local terms energy: -247.922299 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -39.717 tors. eta vs tors. theta energy: -59.629 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: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -699.669507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.669507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.961669 (E_RNA) where: Base-Base interactions energy: -480.523 where: short stacking energy: -200.341 Base-Backbone interact. energy: 0.855 local terms energy: -225.293976 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -57.149 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -666.869098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.869098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.747606 (E_RNA) where: Base-Base interactions energy: -448.931 where: short stacking energy: -184.546 Base-Backbone interact. energy: 2.915 local terms energy: -223.731957 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -639.871780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.871780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.245293 (E_RNA) where: Base-Base interactions energy: -465.964 where: short stacking energy: -178.403 Base-Backbone interact. energy: 2.219 local terms energy: -179.499621 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -606.926190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.926190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.263611 (E_RNA) where: Base-Base interactions energy: -422.893 where: short stacking energy: -155.566 Base-Backbone interact. energy: 1.921 local terms energy: -191.291631 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -916.850420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.850420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.206493 (E_RNA) where: Base-Base interactions energy: -630.068 where: short stacking energy: -257.978 Base-Backbone interact. energy: -0.389 local terms energy: -286.749751 where: bonds (distance) C4'-P energy: -55.903 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -82.130 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -881.675202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.675202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.065646 (E_RNA) where: Base-Base interactions energy: -600.961 where: short stacking energy: -268.076 Base-Backbone interact. energy: -1.218 local terms energy: -281.886649 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -58.891 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -80.798 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -831.244652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.244652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.107267 (E_RNA) where: Base-Base interactions energy: -571.170 where: short stacking energy: -246.901 Base-Backbone interact. energy: -0.572 local terms energy: -260.365181 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -70.731 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: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -804.236565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.236565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.568373 (E_RNA) where: Base-Base interactions energy: -557.454 where: short stacking energy: -237.152 Base-Backbone interact. energy: -0.663 local terms energy: -246.451505 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -64.961 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -767.145743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.145743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.286544 (E_RNA) where: Base-Base interactions energy: -534.889 where: short stacking energy: -217.672 Base-Backbone interact. energy: 0.114 local terms energy: -233.511833 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -61.065 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: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -737.762267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.762267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.661852 (E_RNA) where: Base-Base interactions energy: -496.846 where: short stacking energy: -194.328 Base-Backbone interact. energy: -2.097 local terms energy: -239.719109 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -58.953 flat angles P-C4'-P energy: -38.750 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -706.038320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.038320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.242781 (E_RNA) where: Base-Base interactions energy: -496.246 where: short stacking energy: -193.455 Base-Backbone interact. energy: -1.009 local terms energy: -209.987328 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -663.676311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.676311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.445372 (E_RNA) where: Base-Base interactions energy: -458.790 where: short stacking energy: -174.632 Base-Backbone interact. energy: 1.735 local terms energy: -213.390943 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -51.960 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 6.769 (S_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: 78 Temperature: 1.300000 Total energy: -661.514117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.514117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.682621 (E_RNA) where: Base-Base interactions energy: -462.927 where: short stacking energy: -179.752 Base-Backbone interact. energy: 1.532 local terms energy: -204.287644 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 4.169 (S_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: 78 Temperature: 1.350000 Total energy: -619.228350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.228350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.897134 (E_RNA) where: Base-Base interactions energy: -416.040 where: short stacking energy: -166.948 Base-Backbone interact. energy: 0.124 local terms energy: -210.981628 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 7.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -897.615360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.615360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.047156 (E_RNA) where: Base-Base interactions energy: -614.355 where: short stacking energy: -250.995 Base-Backbone interact. energy: -0.184 local terms energy: -284.507997 where: bonds (distance) C4'-P energy: -54.378 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -61.005 flat angles P-C4'-P energy: -41.268 tors. eta vs tors. theta energy: -75.880 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -834.646309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.646309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.096131 (E_RNA) where: Base-Base interactions energy: -571.835 where: short stacking energy: -236.560 Base-Backbone interact. energy: -1.236 local terms energy: -262.025886 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -67.570 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: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -859.074839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.074839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.291795 (E_RNA) where: Base-Base interactions energy: -593.144 where: short stacking energy: -253.763 Base-Backbone interact. energy: -0.088 local terms energy: -270.697326 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -56.746 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -78.519 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -826.727234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.727234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.433329 (E_RNA) where: Base-Base interactions energy: -582.380 where: short stacking energy: -235.123 Base-Backbone interact. energy: 0.856 local terms energy: -245.956067 where: bonds (distance) C4'-P energy: -53.850 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -66.739 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -763.406543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.406543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.061759 (E_RNA) where: Base-Base interactions energy: -514.706 where: short stacking energy: -194.958 Base-Backbone interact. energy: -0.047 local terms energy: -249.308060 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -42.137 tors. eta vs tors. theta energy: -65.793 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -720.228219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.228219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.495565 (E_RNA) where: Base-Base interactions energy: -494.871 where: short stacking energy: -195.275 Base-Backbone interact. energy: -0.559 local terms energy: -226.065514 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -59.058 Dist. restrs. and SS energy: 1.267 (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: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -704.542064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.542064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.533595 (E_RNA) where: Base-Base interactions energy: -490.982 where: short stacking energy: -195.154 Base-Backbone interact. energy: -0.220 local terms energy: -214.641009 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -650.284292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.284292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.346179 (E_RNA) where: Base-Base interactions energy: -449.729 where: short stacking energy: -181.880 Base-Backbone interact. energy: -0.099 local terms energy: -204.517961 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -656.286055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.286055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.055361 (E_RNA) where: Base-Base interactions energy: -463.457 where: short stacking energy: -186.356 Base-Backbone interact. energy: -0.321 local terms energy: -198.276810 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -587.566982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.566982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.838174 (E_RNA) where: Base-Base interactions energy: -399.398 where: short stacking energy: -160.298 Base-Backbone interact. energy: 2.522 local terms energy: -196.962241 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -851.787028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.787028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.610395 (E_RNA) where: Base-Base interactions energy: -570.181 where: short stacking energy: -239.301 Base-Backbone interact. energy: -1.036 local terms energy: -281.393001 where: bonds (distance) C4'-P energy: -53.729 bonds (distance) P-C4' energy: -58.556 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -71.113 Dist. restrs. and SS energy: 0.823 (S_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: 80 Temperature: 0.950000 Total energy: -906.182443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.182443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.022522 (E_RNA) where: Base-Base interactions energy: -625.990 where: short stacking energy: -267.105 Base-Backbone interact. energy: 0.454 local terms energy: -281.486693 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -52.869 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -46.208 tors. eta vs tors. theta energy: -77.253 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: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -838.772194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.772194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.336863 (E_RNA) where: Base-Base interactions energy: -576.432 where: short stacking energy: -247.411 Base-Backbone interact. energy: 1.442 local terms energy: -266.158668 where: bonds (distance) C4'-P energy: -56.148 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -49.135 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -75.369 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -825.816313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.816313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.984518 (E_RNA) where: Base-Base interactions energy: -572.418 where: short stacking energy: -246.346 Base-Backbone interact. energy: -1.291 local terms energy: -254.318464 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -57.685 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -69.083 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -758.169848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.169848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.553950 (E_RNA) where: Base-Base interactions energy: -548.379 where: short stacking energy: -202.311 Base-Backbone interact. energy: -0.320 local terms energy: -209.854963 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -59.973 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -709.498110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.498110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.924025 (E_RNA) where: Base-Base interactions energy: -492.648 where: short stacking energy: -203.817 Base-Backbone interact. energy: 0.141 local terms energy: -222.416817 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 5.426 (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: 80 Temperature: 1.200000 Total energy: -726.057424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.057424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.519582 (E_RNA) where: Base-Base interactions energy: -512.652 where: short stacking energy: -194.333 Base-Backbone interact. energy: -1.629 local terms energy: -213.758612 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -661.708180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.708180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.363786 (E_RNA) where: Base-Base interactions energy: -456.420 where: short stacking energy: -177.571 Base-Backbone interact. energy: 2.421 local terms energy: -210.364720 where: bonds (distance) C4'-P energy: -48.416 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -654.692867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.692867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.735955 (E_RNA) where: Base-Base interactions energy: -457.552 where: short stacking energy: -174.487 Base-Backbone interact. energy: -0.972 local terms energy: -197.211989 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 1.043 (S_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: 80 Temperature: 1.350000 Total energy: -637.830274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.830274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.857404 (E_RNA) where: Base-Base interactions energy: -446.839 where: short stacking energy: -176.668 Base-Backbone interact. energy: 1.246 local terms energy: -194.264778 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -841.882202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.882202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.254735 (E_RNA) where: Base-Base interactions energy: -588.025 where: short stacking energy: -240.630 Base-Backbone interact. energy: -0.255 local terms energy: -253.974166 where: bonds (distance) C4'-P energy: -55.933 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -64.583 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -885.958423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.958423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.590235 (E_RNA) where: Base-Base interactions energy: -600.176 where: short stacking energy: -249.372 Base-Backbone interact. energy: -1.706 local terms energy: -285.708680 where: bonds (distance) C4'-P energy: -56.668 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -57.733 flat angles P-C4'-P energy: -43.198 tors. eta vs tors. theta energy: -80.670 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -843.261521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.261521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.900609 (E_RNA) where: Base-Base interactions energy: -583.173 where: short stacking energy: -240.556 Base-Backbone interact. energy: -1.020 local terms energy: -262.707180 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -56.889 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -75.682 Dist. restrs. and SS energy: 3.639 (S_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: 81 Temperature: 1.050000 Total energy: -772.338771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.338771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.542416 (E_RNA) where: Base-Base interactions energy: -533.295 where: short stacking energy: -221.678 Base-Backbone interact. energy: 0.023 local terms energy: -240.270917 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -62.972 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -772.895499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.895499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.921030 (E_RNA) where: Base-Base interactions energy: -530.485 where: short stacking energy: -200.389 Base-Backbone interact. energy: -1.164 local terms energy: -242.271540 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -56.837 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -53.267 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -725.996497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.996497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.315783 (E_RNA) where: Base-Base interactions energy: -518.272 where: short stacking energy: -194.305 Base-Backbone interact. energy: -1.462 local terms energy: -207.581686 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -723.827104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.827104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.175752 (E_RNA) where: Base-Base interactions energy: -510.522 where: short stacking energy: -198.077 Base-Backbone interact. energy: -0.446 local terms energy: -213.207908 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -55.250 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -646.212719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.212719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.653298 (E_RNA) where: Base-Base interactions energy: -430.219 where: short stacking energy: -155.353 Base-Backbone interact. energy: -0.635 local terms energy: -218.799350 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -664.298333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.298333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.278271 (E_RNA) where: Base-Base interactions energy: -446.089 where: short stacking energy: -181.849 Base-Backbone interact. energy: -0.556 local terms energy: -221.633684 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 3.980 (S_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: -609.464521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.464521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.678659 (E_RNA) where: Base-Base interactions energy: -425.547 where: short stacking energy: -167.878 Base-Backbone interact. energy: -1.551 local terms energy: -189.580615 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -914.064043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.064043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.729327 (E_RNA) where: Base-Base interactions energy: -638.190 where: short stacking energy: -252.355 Base-Backbone interact. energy: -2.385 local terms energy: -274.155004 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -61.429 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -80.728 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -839.362980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.362980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.865502 (E_RNA) where: Base-Base interactions energy: -570.151 where: short stacking energy: -236.794 Base-Backbone interact. energy: -1.270 local terms energy: -268.444491 where: bonds (distance) C4'-P energy: -47.377 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -58.295 flat angles P-C4'-P energy: -42.219 tors. eta vs tors. theta energy: -72.707 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: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -832.053286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.053286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.947043 (E_RNA) where: Base-Base interactions energy: -567.237 where: short stacking energy: -239.223 Base-Backbone interact. energy: -0.217 local terms energy: -266.014990 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -52.399 flat angles C4'-P-C4' energy: -61.026 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -71.877 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -776.175244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.175244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.455246 (E_RNA) where: Base-Base interactions energy: -543.911 where: short stacking energy: -208.559 Base-Backbone interact. energy: -0.488 local terms energy: -232.056733 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -65.325 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -813.683908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.683908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.700737 (E_RNA) where: Base-Base interactions energy: -554.840 where: short stacking energy: -228.491 Base-Backbone interact. energy: -0.979 local terms energy: -258.882177 where: bonds (distance) C4'-P energy: -50.945 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -65.810 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: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -709.054791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.054791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.576433 (E_RNA) where: Base-Base interactions energy: -519.867 where: short stacking energy: -209.479 Base-Backbone interact. energy: -0.732 local terms energy: -189.977312 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -54.702 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -713.161121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.161121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.816074 (E_RNA) where: Base-Base interactions energy: -483.565 where: short stacking energy: -190.755 Base-Backbone interact. energy: 0.384 local terms energy: -232.732751 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -56.704 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -689.985630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.985630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.001311 (E_RNA) where: Base-Base interactions energy: -481.683 where: short stacking energy: -195.001 Base-Backbone interact. energy: 5.316 local terms energy: -215.634324 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 2.016 (S_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: -631.409535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.409535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.444857 (E_RNA) where: Base-Base interactions energy: -443.022 where: short stacking energy: -171.095 Base-Backbone interact. energy: 0.695 local terms energy: -196.117918 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -645.592830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.592830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.004673 (E_RNA) where: Base-Base interactions energy: -455.440 where: short stacking energy: -181.127 Base-Backbone interact. energy: 0.192 local terms energy: -192.756722 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -911.460776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.460776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.938937 (E_RNA) where: Base-Base interactions energy: -627.474 where: short stacking energy: -263.915 Base-Backbone interact. energy: -1.524 local terms energy: -282.941011 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -78.326 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: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -851.308358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.308358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.105864 (E_RNA) where: Base-Base interactions energy: -589.093 where: short stacking energy: -254.182 Base-Backbone interact. energy: -0.625 local terms energy: -262.388088 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -40.648 tors. eta vs tors. theta energy: -70.903 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: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -845.042785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.042785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.503596 (E_RNA) where: Base-Base interactions energy: -590.562 where: short stacking energy: -246.362 Base-Backbone interact. energy: -1.755 local terms energy: -253.186570 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -71.176 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -804.139206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.139206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.016436 (E_RNA) where: Base-Base interactions energy: -551.023 where: short stacking energy: -221.576 Base-Backbone interact. energy: -2.157 local terms energy: -251.836040 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -65.367 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: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -763.694028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.694028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.737477 (E_RNA) where: Base-Base interactions energy: -525.408 where: short stacking energy: -220.101 Base-Backbone interact. energy: -2.016 local terms energy: -237.313362 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -42.899 tors. eta vs tors. theta energy: -64.520 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -711.379424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.379424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.227245 (E_RNA) where: Base-Base interactions energy: -491.101 where: short stacking energy: -192.570 Base-Backbone interact. energy: -0.855 local terms energy: -220.271784 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -39.080 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -692.912390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.912390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.433667 (E_RNA) where: Base-Base interactions energy: -481.777 where: short stacking energy: -197.178 Base-Backbone interact. energy: -0.569 local terms energy: -215.088353 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -672.722466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.722466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.851278 (E_RNA) where: Base-Base interactions energy: -472.197 where: short stacking energy: -177.925 Base-Backbone interact. energy: 0.218 local terms energy: -204.872259 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -42.878 Dist. restrs. and SS energy: 4.129 (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: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -610.720554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.720554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.628556 (E_RNA) where: Base-Base interactions energy: -443.065 where: short stacking energy: -173.362 Base-Backbone interact. energy: 4.507 local terms energy: -177.070165 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -661.478878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.478878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.250101 (E_RNA) where: Base-Base interactions energy: -459.593 where: short stacking energy: -183.119 Base-Backbone interact. energy: -0.717 local terms energy: -203.940226 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: 2.771 (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: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -911.149285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.149285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.355934 (E_RNA) where: Base-Base interactions energy: -634.501 where: short stacking energy: -255.407 Base-Backbone interact. energy: -2.997 local terms energy: -274.857605 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -53.127 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -43.407 tors. eta vs tors. theta energy: -78.330 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -835.400432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.400432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.657897 (E_RNA) where: Base-Base interactions energy: -575.889 where: short stacking energy: -240.081 Base-Backbone interact. energy: -0.504 local terms energy: -261.264513 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -57.793 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -73.063 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: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -821.840936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.840936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.174218 (E_RNA) where: Base-Base interactions energy: -569.181 where: short stacking energy: -226.021 Base-Backbone interact. energy: 0.841 local terms energy: -254.833745 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -57.231 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -62.780 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -814.124096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.124096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.340023 (E_RNA) where: Base-Base interactions energy: -542.098 where: short stacking energy: -224.836 Base-Backbone interact. energy: -1.429 local terms energy: -271.812912 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -71.469 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -740.804653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.804653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.224761 (E_RNA) where: Base-Base interactions energy: -523.810 where: short stacking energy: -215.656 Base-Backbone interact. energy: -1.201 local terms energy: -216.213865 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -52.169 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: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -768.475204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.475204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.272273 (E_RNA) where: Base-Base interactions energy: -541.380 where: short stacking energy: -217.304 Base-Backbone interact. energy: -0.648 local terms energy: -227.244367 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -65.110 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: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -652.302620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.302620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.874399 (E_RNA) where: Base-Base interactions energy: -454.561 where: short stacking energy: -171.967 Base-Backbone interact. energy: -0.429 local terms energy: -201.269741 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -690.636570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.636570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.421183 (E_RNA) where: Base-Base interactions energy: -474.510 where: short stacking energy: -179.129 Base-Backbone interact. energy: -0.529 local terms energy: -217.382373 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -62.203 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -653.183505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.183505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.121685 (E_RNA) where: Base-Base interactions energy: -460.283 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.574 local terms energy: -194.265138 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -608.018355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.018355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.123635 (E_RNA) where: Base-Base interactions energy: -416.422 where: short stacking energy: -152.525 Base-Backbone interact. energy: -1.392 local terms energy: -193.309944 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -910.805377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.805377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.481305 (E_RNA) where: Base-Base interactions energy: -621.416 where: short stacking energy: -257.199 Base-Backbone interact. energy: -0.962 local terms energy: -289.103712 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -60.129 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -45.826 tors. eta vs tors. theta energy: -77.100 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: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -847.538501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.538501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.978351 (E_RNA) where: Base-Base interactions energy: -598.191 where: short stacking energy: -243.139 Base-Backbone interact. energy: -1.235 local terms energy: -249.551964 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -65.282 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -834.610242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.610242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.095372 (E_RNA) where: Base-Base interactions energy: -586.330 where: short stacking energy: -236.023 Base-Backbone interact. energy: -0.156 local terms energy: -249.609164 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -66.243 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -825.219485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.219485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.104942 (E_RNA) where: Base-Base interactions energy: -558.582 where: short stacking energy: -234.315 Base-Backbone interact. energy: -0.427 local terms energy: -267.095930 where: bonds (distance) C4'-P energy: -53.340 bonds (distance) P-C4' energy: -53.703 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -69.312 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -749.215256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.215256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.529477 (E_RNA) where: Base-Base interactions energy: -519.732 where: short stacking energy: -199.461 Base-Backbone interact. energy: -0.689 local terms energy: -230.108559 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -699.860622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.860622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.549859 (E_RNA) where: Base-Base interactions energy: -472.562 where: short stacking energy: -206.001 Base-Backbone interact. energy: 2.282 local terms energy: -232.269995 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -55.550 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 2.689 (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: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -721.019617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.019617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.315656 (E_RNA) where: Base-Base interactions energy: -500.178 where: short stacking energy: -207.630 Base-Backbone interact. energy: -0.782 local terms energy: -221.355892 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -59.133 Dist. restrs. and SS energy: 1.296 (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: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -710.070384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.070384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.920920 (E_RNA) where: Base-Base interactions energy: -484.503 where: short stacking energy: -202.230 Base-Backbone interact. energy: -0.573 local terms energy: -229.844905 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -680.561661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.561661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.298321 (E_RNA) where: Base-Base interactions energy: -471.194 where: short stacking energy: -195.705 Base-Backbone interact. energy: -0.545 local terms energy: -212.583882 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -618.007365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.007365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.564948 (E_RNA) where: Base-Base interactions energy: -430.757 where: short stacking energy: -174.889 Base-Backbone interact. energy: -1.818 local terms energy: -190.990001 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 5.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -911.389610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.389610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.750498 (E_RNA) where: Base-Base interactions energy: -635.573 where: short stacking energy: -266.659 Base-Backbone interact. energy: -0.576 local terms energy: -275.766056 where: bonds (distance) C4'-P energy: -50.031 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -55.308 flat angles P-C4'-P energy: -46.145 tors. eta vs tors. theta energy: -75.308 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -857.422866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.422866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.211778 (E_RNA) where: Base-Base interactions energy: -598.405 where: short stacking energy: -242.505 Base-Backbone interact. energy: -0.912 local terms energy: -258.894438 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -67.043 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: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -849.333778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.333778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.773110 (E_RNA) where: Base-Base interactions energy: -582.205 where: short stacking energy: -253.141 Base-Backbone interact. energy: -0.623 local terms energy: -266.945276 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -57.243 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -78.239 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -820.425431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.425431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.600317 (E_RNA) where: Base-Base interactions energy: -571.273 where: short stacking energy: -237.341 Base-Backbone interact. energy: -1.265 local terms energy: -250.062089 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -63.783 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -761.443005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.443005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.570441 (E_RNA) where: Base-Base interactions energy: -532.775 where: short stacking energy: -203.071 Base-Backbone interact. energy: -1.428 local terms energy: -227.366819 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -51.310 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: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -693.774002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.774002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.615897 (E_RNA) where: Base-Base interactions energy: -470.551 where: short stacking energy: -197.012 Base-Backbone interact. energy: -1.808 local terms energy: -224.256737 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 2.842 (S_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: 86 Temperature: 1.200000 Total energy: -708.153127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.153127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.677434 (E_RNA) where: Base-Base interactions energy: -479.429 where: short stacking energy: -191.375 Base-Backbone interact. energy: -1.038 local terms energy: -230.210068 where: bonds (distance) C4'-P energy: -50.170 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -56.176 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -731.848644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.848644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.284765 (E_RNA) where: Base-Base interactions energy: -513.499 where: short stacking energy: -207.368 Base-Backbone interact. energy: -0.028 local terms energy: -220.757728 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -39.675 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -658.268565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.268565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.196051 (E_RNA) where: Base-Base interactions energy: -451.259 where: short stacking energy: -175.668 Base-Backbone interact. energy: -1.124 local terms energy: -210.813779 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -55.221 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 4.927 (S_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: 86 Temperature: 1.350000 Total energy: -577.377274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.377274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.420057 (E_RNA) where: Base-Base interactions energy: -418.934 where: short stacking energy: -166.032 Base-Backbone interact. energy: 1.056 local terms energy: -166.541917 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 7.043 (S_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: 87 Temperature: 0.900000 Total energy: -916.959443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.959443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.813944 (E_RNA) where: Base-Base interactions energy: -639.240 where: short stacking energy: -272.870 Base-Backbone interact. energy: -0.104 local terms energy: -279.613757 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -59.155 flat angles P-C4'-P energy: -42.282 tors. eta vs tors. theta energy: -82.780 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -857.977104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.977104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.785591 (E_RNA) where: Base-Base interactions energy: -586.398 where: short stacking energy: -249.233 Base-Backbone interact. energy: -0.519 local terms energy: -271.868886 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -62.131 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -75.629 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -831.146036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.146036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.664549 (E_RNA) where: Base-Base interactions energy: -593.504 where: short stacking energy: -243.791 Base-Backbone interact. energy: 1.030 local terms energy: -239.190675 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -66.960 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: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -810.045740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.045740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.734236 (E_RNA) where: Base-Base interactions energy: -569.446 where: short stacking energy: -233.809 Base-Backbone interact. energy: -0.344 local terms energy: -243.944132 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -40.894 tors. eta vs tors. theta energy: -67.699 Dist. restrs. and SS energy: 3.688 (S_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: 87 Temperature: 1.100000 Total energy: -735.773241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.773241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.188132 (E_RNA) where: Base-Base interactions energy: -511.524 where: short stacking energy: -196.930 Base-Backbone interact. energy: 1.759 local terms energy: -226.422968 where: bonds (distance) C4'-P energy: -53.874 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -720.242625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.242625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.313186 (E_RNA) where: Base-Base interactions energy: -504.476 where: short stacking energy: -194.461 Base-Backbone interact. energy: 0.648 local terms energy: -223.485554 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -55.264 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -688.361903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.361903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.314460 (E_RNA) where: Base-Base interactions energy: -470.043 where: short stacking energy: -190.674 Base-Backbone interact. energy: -0.987 local terms energy: -222.091152 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -707.137483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.137483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.824337 (E_RNA) where: Base-Base interactions energy: -516.659 where: short stacking energy: -194.404 Base-Backbone interact. energy: 1.085 local terms energy: -192.250912 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -53.391 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: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -703.079250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.079250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.310822 (E_RNA) where: Base-Base interactions energy: -480.777 where: short stacking energy: -182.110 Base-Backbone interact. energy: -0.656 local terms energy: -225.095894 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -53.406 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -587.582920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.582920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.939533 (E_RNA) where: Base-Base interactions energy: -413.802 where: short stacking energy: -155.391 Base-Backbone interact. energy: 12.595 local terms energy: -193.732304 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -51.190 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -916.583822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.583822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.606639 (E_RNA) where: Base-Base interactions energy: -627.840 where: short stacking energy: -271.154 Base-Backbone interact. energy: -0.838 local terms energy: -289.928664 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -61.757 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -84.524 Dist. restrs. and SS energy: 2.023 (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: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -864.750019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.750019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.745935 (E_RNA) where: Base-Base interactions energy: -584.613 where: short stacking energy: -259.819 Base-Backbone interact. energy: -0.469 local terms energy: -280.664162 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -59.325 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -69.804 Dist. restrs. and SS energy: 0.996 (S_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: 88 Temperature: 1.000000 Total energy: -846.176172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.176172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.768860 (E_RNA) where: Base-Base interactions energy: -589.792 where: short stacking energy: -240.632 Base-Backbone interact. energy: -0.594 local terms energy: -256.382660 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -42.408 tors. eta vs tors. theta energy: -67.941 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -819.940498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.940498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.145231 (E_RNA) where: Base-Base interactions energy: -562.152 where: short stacking energy: -228.360 Base-Backbone interact. energy: -0.087 local terms energy: -257.905723 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -56.994 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -62.705 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: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -734.586060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.586060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.481987 (E_RNA) where: Base-Base interactions energy: -511.470 where: short stacking energy: -205.124 Base-Backbone interact. energy: -1.859 local terms energy: -222.152946 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -53.460 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: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -742.455442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.455442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.027460 (E_RNA) where: Base-Base interactions energy: -505.001 where: short stacking energy: -226.663 Base-Backbone interact. energy: -0.822 local terms energy: -240.204411 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -59.992 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -734.156835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.156835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.568937 (E_RNA) where: Base-Base interactions energy: -516.293 where: short stacking energy: -210.580 Base-Backbone interact. energy: -1.100 local terms energy: -218.175900 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -57.311 Dist. restrs. and SS energy: 1.412 (S_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: 88 Temperature: 1.250000 Total energy: -680.583538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.583538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.811088 (E_RNA) where: Base-Base interactions energy: -482.841 where: short stacking energy: -198.064 Base-Backbone interact. energy: -0.339 local terms energy: -198.630843 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -53.638 Dist. restrs. and SS energy: 1.228 (S_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: -622.254739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.254739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.858632 (E_RNA) where: Base-Base interactions energy: -428.585 where: short stacking energy: -166.556 Base-Backbone interact. energy: 2.184 local terms energy: -200.456893 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: 4.604 (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: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -679.033124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.033124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.743508 (E_RNA) where: Base-Base interactions energy: -482.518 where: short stacking energy: -192.102 Base-Backbone interact. energy: -0.752 local terms energy: -197.837596 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -55.917 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -888.193053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.193053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.197905 (E_RNA) where: Base-Base interactions energy: -611.079 where: short stacking energy: -249.778 Base-Backbone interact. energy: -0.786 local terms energy: -277.333116 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -60.439 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -74.877 Dist. restrs. and SS energy: 1.005 (S_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: 89 Temperature: 0.950000 Total energy: -861.555908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.555908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.069272 (E_RNA) where: Base-Base interactions energy: -592.798 where: short stacking energy: -241.789 Base-Backbone interact. energy: -0.599 local terms energy: -268.671631 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -50.426 flat angles C4'-P-C4' energy: -58.833 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -75.821 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -834.188990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.188990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.504230 (E_RNA) where: Base-Base interactions energy: -575.033 where: short stacking energy: -244.444 Base-Backbone interact. energy: -0.796 local terms energy: -259.675277 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -51.668 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -42.073 tors. eta vs tors. theta energy: -72.690 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -806.367694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.367694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.097348 (E_RNA) where: Base-Base interactions energy: -553.450 where: short stacking energy: -230.937 Base-Backbone interact. energy: 1.076 local terms energy: -254.723150 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -70.816 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -754.959383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.959383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.515647 (E_RNA) where: Base-Base interactions energy: -521.312 where: short stacking energy: -210.368 Base-Backbone interact. energy: -1.468 local terms energy: -232.735791 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -58.714 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -745.423142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.423142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.735010 (E_RNA) where: Base-Base interactions energy: -509.733 where: short stacking energy: -195.210 Base-Backbone interact. energy: -1.347 local terms energy: -235.654990 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -56.573 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -60.690 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -716.329554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.329554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.601680 (E_RNA) where: Base-Base interactions energy: -492.444 where: short stacking energy: -194.537 Base-Backbone interact. energy: -2.444 local terms energy: -225.713501 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -58.446 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -671.561513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.561513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.092931 (E_RNA) where: Base-Base interactions energy: -470.153 where: short stacking energy: -175.930 Base-Backbone interact. energy: -0.464 local terms energy: -204.476079 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -49.955 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: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -635.084835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.084835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.530060 (E_RNA) where: Base-Base interactions energy: -434.459 where: short stacking energy: -175.721 Base-Backbone interact. energy: -0.315 local terms energy: -202.755657 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -687.094733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.094733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.298908 (E_RNA) where: Base-Base interactions energy: -500.596 where: short stacking energy: -202.613 Base-Backbone interact. energy: -0.806 local terms energy: -189.387645 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -54.730 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -906.681076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.681076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.308353 (E_RNA) where: Base-Base interactions energy: -619.660 where: short stacking energy: -273.588 Base-Backbone interact. energy: -0.683 local terms energy: -286.964890 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -42.066 tors. eta vs tors. theta energy: -84.644 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: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -854.536303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.536303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.434736 (E_RNA) where: Base-Base interactions energy: -573.973 where: short stacking energy: -238.172 Base-Backbone interact. energy: -1.042 local terms energy: -280.420097 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -61.622 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -80.926 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: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -818.098793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.098793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.880365 (E_RNA) where: Base-Base interactions energy: -568.889 where: short stacking energy: -235.209 Base-Backbone interact. energy: -0.636 local terms energy: -249.623199 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -43.310 tors. eta vs tors. theta energy: -70.733 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -831.090154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.090154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.421545 (E_RNA) where: Base-Base interactions energy: -570.917 where: short stacking energy: -233.460 Base-Backbone interact. energy: -0.640 local terms energy: -259.864795 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -42.160 tors. eta vs tors. theta energy: -71.360 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -764.190425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.190425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.961568 (E_RNA) where: Base-Base interactions energy: -514.457 where: short stacking energy: -205.700 Base-Backbone interact. energy: -0.670 local terms energy: -249.833868 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -58.922 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -717.399640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.399640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.727614 (E_RNA) where: Base-Base interactions energy: -495.239 where: short stacking energy: -185.335 Base-Backbone interact. energy: -0.850 local terms energy: -221.638579 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -44.142 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: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -695.629834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.629834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.793006 (E_RNA) where: Base-Base interactions energy: -482.597 where: short stacking energy: -178.270 Base-Backbone interact. energy: -0.211 local terms energy: -213.984655 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 1.163 (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: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -638.134317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.134317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.264969 (E_RNA) where: Base-Base interactions energy: -436.727 where: short stacking energy: -175.674 Base-Backbone interact. energy: -0.677 local terms energy: -205.861399 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -710.802319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.802319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.367639 (E_RNA) where: Base-Base interactions energy: -502.827 where: short stacking energy: -209.043 Base-Backbone interact. energy: -0.334 local terms energy: -208.761355 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -58.356 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -620.221626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.221626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.271231 (E_RNA) where: Base-Base interactions energy: -447.119 where: short stacking energy: -174.675 Base-Backbone interact. energy: 0.016 local terms energy: -177.168121 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 4.050 (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: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -917.944095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.944095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.740725 (E_RNA) where: Base-Base interactions energy: -637.900 where: short stacking energy: -262.405 Base-Backbone interact. energy: -0.161 local terms energy: -280.679815 where: bonds (distance) C4'-P energy: -54.736 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -84.777 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: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -874.432563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.432563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.996322 (E_RNA) where: Base-Base interactions energy: -614.632 where: short stacking energy: -262.867 Base-Backbone interact. energy: -0.891 local terms energy: -259.473247 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -58.827 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -78.375 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -817.626495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.626495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.442913 (E_RNA) where: Base-Base interactions energy: -553.797 where: short stacking energy: -225.254 Base-Backbone interact. energy: -0.497 local terms energy: -266.654684 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -53.792 flat angles C4'-P-C4' energy: -55.938 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -63.193 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -806.949839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.949839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.692137 (E_RNA) where: Base-Base interactions energy: -565.128 where: short stacking energy: -226.002 Base-Backbone interact. energy: -0.384 local terms energy: -242.179461 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -64.906 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -785.771790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.771790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.839740 (E_RNA) where: Base-Base interactions energy: -547.037 where: short stacking energy: -232.882 Base-Backbone interact. energy: -0.542 local terms energy: -239.260027 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -47.791 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -42.488 tors. eta vs tors. theta energy: -63.650 Dist. restrs. and SS energy: 1.068 (S_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: 91 Temperature: 1.150000 Total energy: -737.902007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.902007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.913344 (E_RNA) where: Base-Base interactions energy: -508.833 where: short stacking energy: -211.453 Base-Backbone interact. energy: -2.009 local terms energy: -229.071613 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -58.480 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -708.767103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.767103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.674180 (E_RNA) where: Base-Base interactions energy: -494.243 where: short stacking energy: -201.558 Base-Backbone interact. energy: -0.636 local terms energy: -216.794517 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -60.386 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -713.464760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.464760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.388873 (E_RNA) where: Base-Base interactions energy: -504.285 where: short stacking energy: -193.338 Base-Backbone interact. energy: -0.933 local terms energy: -209.170959 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -55.246 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -633.919108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.919108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.984704 (E_RNA) where: Base-Base interactions energy: -454.227 where: short stacking energy: -186.134 Base-Backbone interact. energy: 6.498 local terms energy: -191.255983 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -43.091 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -595.783274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.783274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.416512 (E_RNA) where: Base-Base interactions energy: -421.081 where: short stacking energy: -166.860 Base-Backbone interact. energy: 3.384 local terms energy: -183.719428 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -901.635998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.635998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.176121 (E_RNA) where: Base-Base interactions energy: -618.138 where: short stacking energy: -256.215 Base-Backbone interact. energy: 4.363 local terms energy: -288.400876 where: bonds (distance) C4'-P energy: -52.855 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -61.210 flat angles P-C4'-P energy: -43.479 tors. eta vs tors. theta energy: -77.240 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -877.916086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.916086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.721325 (E_RNA) where: Base-Base interactions energy: -602.298 where: short stacking energy: -235.990 Base-Backbone interact. energy: -1.386 local terms energy: -275.037704 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -54.888 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -74.193 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: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -822.269480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.269480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.599901 (E_RNA) where: Base-Base interactions energy: -563.989 where: short stacking energy: -235.828 Base-Backbone interact. energy: -0.752 local terms energy: -257.859803 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -53.035 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -41.270 tors. eta vs tors. theta energy: -60.959 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: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -807.991116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.991116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.500795 (E_RNA) where: Base-Base interactions energy: -554.222 where: short stacking energy: -238.103 Base-Backbone interact. energy: -0.427 local terms energy: -253.851562 where: bonds (distance) C4'-P energy: -53.617 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -75.662 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -798.393883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.393883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.328520 (E_RNA) where: Base-Base interactions energy: -546.208 where: short stacking energy: -229.970 Base-Backbone interact. energy: -0.813 local terms energy: -253.307741 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -60.954 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -68.434 Dist. restrs. and SS energy: 1.935 (S_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: 92 Temperature: 1.150000 Total energy: -727.605159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.605159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.611985 (E_RNA) where: Base-Base interactions energy: -515.741 where: short stacking energy: -205.886 Base-Backbone interact. energy: 3.143 local terms energy: -216.013665 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -53.315 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -767.185671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.185671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.953468 (E_RNA) where: Base-Base interactions energy: -533.235 where: short stacking energy: -212.105 Base-Backbone interact. energy: 1.069 local terms energy: -236.570585 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -66.798 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -678.357047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.357047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.982956 (E_RNA) where: Base-Base interactions energy: -471.289 where: short stacking energy: -188.873 Base-Backbone interact. energy: 0.334 local terms energy: -211.028307 where: bonds (distance) C4'-P energy: -49.567 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: 3.626 (S_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: 92 Temperature: 1.300000 Total energy: -571.864185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.864185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.070975 (E_RNA) where: Base-Base interactions energy: -391.173 where: short stacking energy: -147.514 Base-Backbone interact. energy: 1.375 local terms energy: -188.447798 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -30.687 Dist. restrs. and SS energy: 6.207 (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: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -570.451503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.451503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.549558 (E_RNA) where: Base-Base interactions energy: -390.543 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.619 local terms energy: -186.387524 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 7.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -904.501626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.501626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.748851 (E_RNA) where: Base-Base interactions energy: -631.688 where: short stacking energy: -265.490 Base-Backbone interact. energy: -0.823 local terms energy: -272.237928 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -59.912 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -75.178 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -844.467656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.467656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.464141 (E_RNA) where: Base-Base interactions energy: -568.417 where: short stacking energy: -229.758 Base-Backbone interact. energy: -0.348 local terms energy: -276.699962 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -56.786 flat angles C4'-P-C4' energy: -58.392 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -72.543 Dist. restrs. and SS energy: 0.996 (S_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: 93 Temperature: 1.000000 Total energy: -838.574267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.574267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.498919 (E_RNA) where: Base-Base interactions energy: -576.695 where: short stacking energy: -243.522 Base-Backbone interact. energy: -1.087 local terms energy: -261.716895 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -55.346 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -79.088 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -790.084742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.084742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.819149 (E_RNA) where: Base-Base interactions energy: -533.843 where: short stacking energy: -226.176 Base-Backbone interact. energy: -0.871 local terms energy: -256.105557 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -52.552 flat angles P-C4'-P energy: -44.319 tors. eta vs tors. theta energy: -60.427 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -801.659741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.659741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.028328 (E_RNA) where: Base-Base interactions energy: -551.425 where: short stacking energy: -230.401 Base-Backbone interact. energy: -0.873 local terms energy: -249.730730 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -58.194 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -70.767 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -756.857069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.857069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.824020 (E_RNA) where: Base-Base interactions energy: -528.329 where: short stacking energy: -203.180 Base-Backbone interact. energy: 2.173 local terms energy: -231.668254 where: bonds (distance) C4'-P energy: -51.004 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -59.013 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -751.585940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.585940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.524871 (E_RNA) where: Base-Base interactions energy: -529.789 where: short stacking energy: -211.256 Base-Backbone interact. energy: -0.952 local terms energy: -221.904134 where: bonds (distance) C4'-P energy: -53.933 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -662.593931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.593931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.037755 (E_RNA) where: Base-Base interactions energy: -462.985 where: short stacking energy: -184.535 Base-Backbone interact. energy: -1.054 local terms energy: -201.999013 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -601.861494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.861494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.495089 (E_RNA) where: Base-Base interactions energy: -393.136 where: short stacking energy: -159.770 Base-Backbone interact. energy: -1.357 local terms energy: -214.002140 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -561.299622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.299622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.831960 (E_RNA) where: Base-Base interactions energy: -402.612 where: short stacking energy: -147.823 Base-Backbone interact. energy: -1.145 local terms energy: -163.075742 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -903.080376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.080376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.026713 (E_RNA) where: Base-Base interactions energy: -632.478 where: short stacking energy: -270.375 Base-Backbone interact. energy: -0.500 local terms energy: -271.048054 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -82.276 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: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -858.787294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.787294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.087509 (E_RNA) where: Base-Base interactions energy: -580.726 where: short stacking energy: -244.315 Base-Backbone interact. energy: -1.304 local terms energy: -278.057829 where: bonds (distance) C4'-P energy: -56.722 bonds (distance) P-C4' energy: -51.827 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -75.965 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -837.843468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.843468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.521375 (E_RNA) where: Base-Base interactions energy: -579.195 where: short stacking energy: -243.507 Base-Backbone interact. energy: -0.451 local terms energy: -259.875169 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -75.645 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: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -799.762715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.762715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.201342 (E_RNA) where: Base-Base interactions energy: -559.481 where: short stacking energy: -221.428 Base-Backbone interact. energy: 1.026 local terms energy: -241.745862 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -60.571 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -798.803348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.803348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.576946 (E_RNA) where: Base-Base interactions energy: -550.822 where: short stacking energy: -226.080 Base-Backbone interact. energy: -0.655 local terms energy: -249.099399 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -73.945 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: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -739.819230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.819230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.232533 (E_RNA) where: Base-Base interactions energy: -510.137 where: short stacking energy: -195.947 Base-Backbone interact. energy: -1.556 local terms energy: -228.539799 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -53.349 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -771.557185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.557185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.831798 (E_RNA) where: Base-Base interactions energy: -541.366 where: short stacking energy: -215.129 Base-Backbone interact. energy: -0.539 local terms energy: -230.926414 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -60.250 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -678.761925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.761925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.484176 (E_RNA) where: Base-Base interactions energy: -472.778 where: short stacking energy: -187.318 Base-Backbone interact. energy: -0.553 local terms energy: -214.152889 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -52.838 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 8.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -582.953974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.953974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.418772 (E_RNA) where: Base-Base interactions energy: -409.719 where: short stacking energy: -140.338 Base-Backbone interact. energy: -1.608 local terms energy: -177.091869 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 5.465 (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: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -563.994343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.994343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.979510 (E_RNA) where: Base-Base interactions energy: -394.376 where: short stacking energy: -142.758 Base-Backbone interact. energy: 0.516 local terms energy: -176.118971 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -913.544925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.544925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.558128 (E_RNA) where: Base-Base interactions energy: -621.952 where: short stacking energy: -263.162 Base-Backbone interact. energy: -2.442 local terms energy: -290.164915 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -60.670 flat angles P-C4'-P energy: -44.749 tors. eta vs tors. theta energy: -82.305 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: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -864.944995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.944995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.440742 (E_RNA) where: Base-Base interactions energy: -605.002 where: short stacking energy: -251.208 Base-Backbone interact. energy: -0.593 local terms energy: -259.845959 where: bonds (distance) C4'-P energy: -48.939 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -70.782 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: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -831.620550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.620550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.232059 (E_RNA) where: Base-Base interactions energy: -568.933 where: short stacking energy: -226.850 Base-Backbone interact. energy: -2.609 local terms energy: -260.689393 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -56.779 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -68.088 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -791.760379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.760379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.775086 (E_RNA) where: Base-Base interactions energy: -546.020 where: short stacking energy: -203.554 Base-Backbone interact. energy: -1.495 local terms energy: -245.259571 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -57.361 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -54.446 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -761.929763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.929763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.145023 (E_RNA) where: Base-Base interactions energy: -518.951 where: short stacking energy: -223.872 Base-Backbone interact. energy: -1.111 local terms energy: -244.083064 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -43.698 tors. eta vs tors. theta energy: -61.730 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -763.871567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.871567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.356909 (E_RNA) where: Base-Base interactions energy: -528.106 where: short stacking energy: -204.873 Base-Backbone interact. energy: 0.078 local terms energy: -237.329338 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -57.333 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -732.761642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.761642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.124187 (E_RNA) where: Base-Base interactions energy: -511.818 where: short stacking energy: -202.549 Base-Backbone interact. energy: 2.081 local terms energy: -224.387769 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -56.407 Dist. restrs. and SS energy: 1.363 (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: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -671.462414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.462414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.736068 (E_RNA) where: Base-Base interactions energy: -465.387 where: short stacking energy: -172.512 Base-Backbone interact. energy: -1.223 local terms energy: -205.125473 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -602.572400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.572400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.557846 (E_RNA) where: Base-Base interactions energy: -407.123 where: short stacking energy: -155.640 Base-Backbone interact. energy: 1.300 local terms energy: -203.735017 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -569.532617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.532617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.266878 (E_RNA) where: Base-Base interactions energy: -388.105 where: short stacking energy: -148.992 Base-Backbone interact. energy: 0.847 local terms energy: -189.009067 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -42.072 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 6.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -920.560619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.560619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.003978 (E_RNA) where: Base-Base interactions energy: -620.014 where: short stacking energy: -266.316 Base-Backbone interact. energy: -0.915 local terms energy: -300.075104 where: bonds (distance) C4'-P energy: -57.358 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -62.447 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -85.171 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: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -855.761506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.761506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.559818 (E_RNA) where: Base-Base interactions energy: -582.979 where: short stacking energy: -239.293 Base-Backbone interact. energy: -2.234 local terms energy: -271.346933 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -58.595 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -73.511 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: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -845.309919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.309919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.771516 (E_RNA) where: Base-Base interactions energy: -573.952 where: short stacking energy: -238.533 Base-Backbone interact. energy: -0.821 local terms energy: -270.998149 where: bonds (distance) C4'-P energy: -53.330 bonds (distance) P-C4' energy: -53.188 flat angles C4'-P-C4' energy: -57.397 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -69.789 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: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -810.685333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.685333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.641296 (E_RNA) where: Base-Base interactions energy: -568.125 where: short stacking energy: -221.693 Base-Backbone interact. energy: -0.199 local terms energy: -244.317107 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -56.021 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -59.122 Dist. restrs. and SS energy: 1.956 (S_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: -781.167480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.167480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.977230 (E_RNA) where: Base-Base interactions energy: -544.202 where: short stacking energy: -230.986 Base-Backbone interact. energy: -1.486 local terms energy: -236.288375 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -54.217 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -57.546 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -759.490222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.490222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.936927 (E_RNA) where: Base-Base interactions energy: -514.307 where: short stacking energy: -211.243 Base-Backbone interact. energy: 0.044 local terms energy: -246.673538 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -53.975 flat angles C4'-P-C4' energy: -51.528 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -59.181 Dist. restrs. and SS energy: 1.447 (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: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -693.328681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.328681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.823503 (E_RNA) where: Base-Base interactions energy: -468.973 where: short stacking energy: -176.389 Base-Backbone interact. energy: -0.820 local terms energy: -225.030974 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -726.396675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.396675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.921783 (E_RNA) where: Base-Base interactions energy: -504.076 where: short stacking energy: -201.816 Base-Backbone interact. energy: -0.957 local terms energy: -221.888629 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -59.869 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: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -582.590596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.590596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.111599 (E_RNA) where: Base-Base interactions energy: -397.868 where: short stacking energy: -150.470 Base-Backbone interact. energy: 0.749 local terms energy: -197.993122 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -53.281 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 12.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -575.800057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.800057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.657578 (E_RNA) where: Base-Base interactions energy: -427.156 where: short stacking energy: -154.840 Base-Backbone interact. energy: 0.135 local terms energy: -154.636304 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -28.928 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -917.944834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.944834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.273764 (E_RNA) where: Base-Base interactions energy: -640.145 where: short stacking energy: -277.768 Base-Backbone interact. energy: -0.909 local terms energy: -277.220181 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -62.094 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -82.579 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -851.822576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.822576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.165777 (E_RNA) where: Base-Base interactions energy: -595.498 where: short stacking energy: -261.856 Base-Backbone interact. energy: -1.090 local terms energy: -255.577886 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -54.124 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -78.496 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: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -823.513361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.513361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.920838 (E_RNA) where: Base-Base interactions energy: -575.108 where: short stacking energy: -224.164 Base-Backbone interact. energy: -0.702 local terms energy: -248.110541 where: bonds (distance) C4'-P energy: -57.000 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -57.885 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -826.262503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.262503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.384164 (E_RNA) where: Base-Base interactions energy: -566.453 where: short stacking energy: -235.753 Base-Backbone interact. energy: 0.951 local terms energy: -262.882068 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -60.257 flat angles P-C4'-P energy: -41.734 tors. eta vs tors. theta energy: -76.337 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -781.136566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.136566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.541442 (E_RNA) where: Base-Base interactions energy: -535.888 where: short stacking energy: -219.984 Base-Backbone interact. energy: -1.074 local terms energy: -244.580388 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -56.185 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -56.472 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: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -765.364036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.364036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.369445 (E_RNA) where: Base-Base interactions energy: -536.064 where: short stacking energy: -197.324 Base-Backbone interact. energy: -0.136 local terms energy: -230.169695 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -54.437 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -696.276450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.276450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.881260 (E_RNA) where: Base-Base interactions energy: -486.356 where: short stacking energy: -190.117 Base-Backbone interact. energy: -1.467 local terms energy: -211.058291 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -759.435467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.435467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.931373 (E_RNA) where: Base-Base interactions energy: -519.350 where: short stacking energy: -196.252 Base-Backbone interact. energy: -0.894 local terms energy: -240.687755 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -54.137 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -58.857 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -612.249022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.249022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.830908 (E_RNA) where: Base-Base interactions energy: -415.673 where: short stacking energy: -159.293 Base-Backbone interact. energy: 0.422 local terms energy: -203.767479 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 6.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -592.997172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.997172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.080921 (E_RNA) where: Base-Base interactions energy: -435.653 where: short stacking energy: -159.006 Base-Backbone interact. energy: -1.661 local terms energy: -159.766512 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 4.084 (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: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -898.280754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.280754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.007620 (E_RNA) where: Base-Base interactions energy: -617.573 where: short stacking energy: -254.144 Base-Backbone interact. energy: 0.133 local terms energy: -281.567798 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -57.999 flat angles C4'-P-C4' energy: -62.545 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -77.096 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -856.814267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.814267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.332980 (E_RNA) where: Base-Base interactions energy: -591.537 where: short stacking energy: -258.099 Base-Backbone interact. energy: -0.538 local terms energy: -265.257417 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -55.651 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -79.294 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -811.616135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.616135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.243012 (E_RNA) where: Base-Base interactions energy: -566.968 where: short stacking energy: -227.746 Base-Backbone interact. energy: -0.582 local terms energy: -244.693212 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -67.590 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -803.301026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.301026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.247469 (E_RNA) where: Base-Base interactions energy: -560.394 where: short stacking energy: -224.145 Base-Backbone interact. energy: -0.482 local terms energy: -244.371263 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -66.167 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -772.115141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.115141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.878917 (E_RNA) where: Base-Base interactions energy: -537.547 where: short stacking energy: -208.474 Base-Backbone interact. energy: -1.724 local terms energy: -233.608049 where: bonds (distance) C4'-P energy: -55.469 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -55.180 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -767.608306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.608306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.260157 (E_RNA) where: Base-Base interactions energy: -530.668 where: short stacking energy: -222.370 Base-Backbone interact. energy: 0.305 local terms energy: -237.897347 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -59.591 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -773.667059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.667059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.948947 (E_RNA) where: Base-Base interactions energy: -531.358 where: short stacking energy: -216.239 Base-Backbone interact. energy: -1.174 local terms energy: -241.416464 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -63.080 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: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -671.200636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.200636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.207668 (E_RNA) where: Base-Base interactions energy: -482.433 where: short stacking energy: -210.597 Base-Backbone interact. energy: -0.331 local terms energy: -193.443742 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 5.007 (S_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: -611.912979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.912979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.811168 (E_RNA) where: Base-Base interactions energy: -412.902 where: short stacking energy: -163.916 Base-Backbone interact. energy: -1.270 local terms energy: -200.639267 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 2.898 (S_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: 98 Temperature: 1.350000 Total energy: -617.563585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.563585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.097917 (E_RNA) where: Base-Base interactions energy: -427.628 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.635 local terms energy: -191.473348 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -929.873741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.873741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.484032 (E_RNA) where: Base-Base interactions energy: -651.228 where: short stacking energy: -252.630 Base-Backbone interact. energy: -1.063 local terms energy: -278.193250 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -54.691 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -81.597 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: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -871.536753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.536753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.768295 (E_RNA) where: Base-Base interactions energy: -604.850 where: short stacking energy: -260.229 Base-Backbone interact. energy: -0.119 local terms energy: -267.798440 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -78.330 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -832.744324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.744324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.542708 (E_RNA) where: Base-Base interactions energy: -572.337 where: short stacking energy: -244.309 Base-Backbone interact. energy: 0.269 local terms energy: -261.474287 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -54.452 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -68.971 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: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -797.434937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.434937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.442568 (E_RNA) where: Base-Base interactions energy: -545.961 where: short stacking energy: -218.802 Base-Backbone interact. energy: -0.459 local terms energy: -252.022216 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -70.989 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: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -785.655378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.655378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.318248 (E_RNA) where: Base-Base interactions energy: -550.682 where: short stacking energy: -217.220 Base-Backbone interact. energy: 0.245 local terms energy: -236.881709 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -53.742 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -762.380383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.380383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.739856 (E_RNA) where: Base-Base interactions energy: -540.146 where: short stacking energy: -215.263 Base-Backbone interact. energy: -1.129 local terms energy: -223.506880 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -53.286 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -58.802 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -728.102219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.102219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.007889 (E_RNA) where: Base-Base interactions energy: -494.795 where: short stacking energy: -199.539 Base-Backbone interact. energy: 0.469 local terms energy: -234.682253 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -686.939310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.939310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.379520 (E_RNA) where: Base-Base interactions energy: -476.930 where: short stacking energy: -198.080 Base-Backbone interact. energy: -1.508 local terms energy: -213.241487 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -609.706275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.706275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.977839 (E_RNA) where: Base-Base interactions energy: -433.623 where: short stacking energy: -165.954 Base-Backbone interact. energy: 3.826 local terms energy: -186.181372 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -32.524 Dist. restrs. and SS energy: 6.272 (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: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -633.945121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.945121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.756740 (E_RNA) where: Base-Base interactions energy: -444.999 where: short stacking energy: -184.257 Base-Backbone interact. energy: 2.097 local terms energy: -195.218184 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -918.105519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.105519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.781770 (E_RNA) where: Base-Base interactions energy: -638.710 where: short stacking energy: -254.095 Base-Backbone interact. energy: -0.851 local terms energy: -279.220356 where: bonds (distance) C4'-P energy: -56.209 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -77.177 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: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -855.703935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.703935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.279907 (E_RNA) where: Base-Base interactions energy: -579.865 where: short stacking energy: -239.465 Base-Backbone interact. energy: -0.651 local terms energy: -275.814820 where: bonds (distance) C4'-P energy: -52.785 bonds (distance) P-C4' energy: -54.539 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -42.330 tors. eta vs tors. theta energy: -72.087 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -834.991102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.991102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.225804 (E_RNA) where: Base-Base interactions energy: -578.712 where: short stacking energy: -225.126 Base-Backbone interact. energy: -0.564 local terms energy: -255.949293 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -54.222 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -70.692 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -821.670138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.670138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.804455 (E_RNA) where: Base-Base interactions energy: -564.574 where: short stacking energy: -238.727 Base-Backbone interact. energy: -0.239 local terms energy: -257.990947 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -54.671 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -69.702 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -790.543505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.543505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.744818 (E_RNA) where: Base-Base interactions energy: -559.636 where: short stacking energy: -228.654 Base-Backbone interact. energy: -0.618 local terms energy: -232.683870 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -63.808 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -753.059281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.059281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.806694 (E_RNA) where: Base-Base interactions energy: -534.967 where: short stacking energy: -193.629 Base-Backbone interact. energy: 4.345 local terms energy: -223.185261 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -53.869 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: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -749.298602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.298602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.465732 (E_RNA) where: Base-Base interactions energy: -517.493 where: short stacking energy: -211.166 Base-Backbone interact. energy: 3.174 local terms energy: -236.146310 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -55.508 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -56.878 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: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -685.349423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.349423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.209051 (E_RNA) where: Base-Base interactions energy: -472.477 where: short stacking energy: -183.541 Base-Backbone interact. energy: -0.993 local terms energy: -217.739595 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -48.036 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: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -647.319576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.319576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.487300 (E_RNA) where: Base-Base interactions energy: -456.302 where: short stacking energy: -169.813 Base-Backbone interact. energy: 1.658 local terms energy: -196.175445 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -585.111624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.111624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.926197 (E_RNA) where: Base-Base interactions energy: -405.937 where: short stacking energy: -173.515 Base-Backbone interact. energy: 4.385 local terms energy: -188.374021 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -927.459997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.459997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.044207 (E_RNA) where: Base-Base interactions energy: -652.028 where: short stacking energy: -255.953 Base-Backbone interact. energy: -1.431 local terms energy: -274.585166 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -45.105 tors. eta vs tors. theta energy: -76.476 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: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -856.716986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.716986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.281536 (E_RNA) where: Base-Base interactions energy: -578.279 where: short stacking energy: -242.022 Base-Backbone interact. energy: -0.570 local terms energy: -278.432345 where: bonds (distance) C4'-P energy: -52.528 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -59.145 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -71.645 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: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -861.086521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.086521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.586397 (E_RNA) where: Base-Base interactions energy: -589.880 where: short stacking energy: -256.189 Base-Backbone interact. energy: -0.448 local terms energy: -275.258464 where: bonds (distance) C4'-P energy: -54.172 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -40.936 tors. eta vs tors. theta energy: -74.702 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -802.125509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.125509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.150681 (E_RNA) where: Base-Base interactions energy: -550.783 where: short stacking energy: -224.078 Base-Backbone interact. energy: -0.334 local terms energy: -252.033523 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -71.511 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: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -784.343123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.343123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.870144 (E_RNA) where: Base-Base interactions energy: -541.187 where: short stacking energy: -210.916 Base-Backbone interact. energy: -0.481 local terms energy: -243.202338 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -61.963 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: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -759.486027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.486027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.207751 (E_RNA) where: Base-Base interactions energy: -530.457 where: short stacking energy: -209.955 Base-Backbone interact. energy: -0.877 local terms energy: -228.873735 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -61.566 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -726.561037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.561037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.595977 (E_RNA) where: Base-Base interactions energy: -506.741 where: short stacking energy: -190.441 Base-Backbone interact. energy: -1.868 local terms energy: -218.987446 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -41.771 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -687.928130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.928130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.502191 (E_RNA) where: Base-Base interactions energy: -476.221 where: short stacking energy: -192.455 Base-Backbone interact. energy: 1.956 local terms energy: -216.236569 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -54.733 Dist. restrs. and SS energy: 2.574 (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: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -654.409833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.409833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.084512 (E_RNA) where: Base-Base interactions energy: -463.602 where: short stacking energy: -166.777 Base-Backbone interact. energy: -0.975 local terms energy: -191.507961 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -604.738930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.738930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.220397 (E_RNA) where: Base-Base interactions energy: -405.961 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.252 local terms energy: -205.007011 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -921.216052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.216052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.491726 (E_RNA) where: Base-Base interactions energy: -633.431 where: short stacking energy: -256.612 Base-Backbone interact. energy: -1.677 local terms energy: -286.383604 where: bonds (distance) C4'-P energy: -54.751 bonds (distance) P-C4' energy: -57.607 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -84.022 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: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -850.833963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.833963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.471947 (E_RNA) where: Base-Base interactions energy: -583.519 where: short stacking energy: -241.602 Base-Backbone interact. energy: -0.044 local terms energy: -267.908128 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -59.826 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -74.688 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: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -864.293658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.293658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.588351 (E_RNA) where: Base-Base interactions energy: -594.380 where: short stacking energy: -251.868 Base-Backbone interact. energy: -0.669 local terms energy: -270.539401 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -61.746 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -73.878 Dist. restrs. and SS energy: 1.295 (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: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -832.888274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.888274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.131871 (E_RNA) where: Base-Base interactions energy: -572.443 where: short stacking energy: -237.389 Base-Backbone interact. energy: -1.064 local terms energy: -259.624682 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -61.516 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -68.835 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: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -769.755713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.755713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.573447 (E_RNA) where: Base-Base interactions energy: -534.561 where: short stacking energy: -214.243 Base-Backbone interact. energy: 1.889 local terms energy: -237.902027 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -59.120 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -766.605486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.605486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.794420 (E_RNA) where: Base-Base interactions energy: -537.688 where: short stacking energy: -213.365 Base-Backbone interact. energy: -0.873 local terms energy: -229.233606 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -40.979 tors. eta vs tors. theta energy: -53.692 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -721.397832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.397832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.199396 (E_RNA) where: Base-Base interactions energy: -492.669 where: short stacking energy: -194.269 Base-Backbone interact. energy: 1.205 local terms energy: -230.735116 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -64.608 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: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -685.874067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.874067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.302869 (E_RNA) where: Base-Base interactions energy: -474.594 where: short stacking energy: -185.570 Base-Backbone interact. energy: 1.218 local terms energy: -218.925998 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -49.314 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: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -660.553517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.553517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.468751 (E_RNA) where: Base-Base interactions energy: -468.485 where: short stacking energy: -185.003 Base-Backbone interact. energy: 3.644 local terms energy: -196.627733 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -582.525602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.525602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.949465 (E_RNA) where: Base-Base interactions energy: -408.276 where: short stacking energy: -161.738 Base-Backbone interact. energy: -1.064 local terms energy: -182.610325 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: 9.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -914.276682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.276682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.085701 (E_RNA) where: Base-Base interactions energy: -624.806 where: short stacking energy: -250.284 Base-Backbone interact. energy: -1.291 local terms energy: -288.988720 where: bonds (distance) C4'-P energy: -58.577 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -54.172 flat angles P-C4'-P energy: -44.192 tors. eta vs tors. theta energy: -79.339 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: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -847.501745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.501745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.141851 (E_RNA) where: Base-Base interactions energy: -580.198 where: short stacking energy: -247.292 Base-Backbone interact. energy: -0.292 local terms energy: -268.652077 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -58.295 flat angles C4'-P-C4' energy: -58.355 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -68.578 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -845.934717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.934717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.584525 (E_RNA) where: Base-Base interactions energy: -585.617 where: short stacking energy: -237.896 Base-Backbone interact. energy: -0.489 local terms energy: -261.478569 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -79.569 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -791.763545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.763545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.517795 (E_RNA) where: Base-Base interactions energy: -535.792 where: short stacking energy: -218.187 Base-Backbone interact. energy: -0.219 local terms energy: -257.506914 where: bonds (distance) C4'-P energy: -53.253 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -41.136 tors. eta vs tors. theta energy: -64.075 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: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -804.406679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.406679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.477863 (E_RNA) where: Base-Base interactions energy: -553.993 where: short stacking energy: -213.645 Base-Backbone interact. energy: -0.188 local terms energy: -252.296583 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -68.069 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -747.858763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.858763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.645135 (E_RNA) where: Base-Base interactions energy: -527.149 where: short stacking energy: -206.167 Base-Backbone interact. energy: -2.967 local terms energy: -223.769694 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -62.702 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -717.463701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.463701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.543781 (E_RNA) where: Base-Base interactions energy: -499.855 where: short stacking energy: -201.696 Base-Backbone interact. energy: -1.141 local terms energy: -217.548425 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -660.415574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.415574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.170156 (E_RNA) where: Base-Base interactions energy: -458.464 where: short stacking energy: -173.513 Base-Backbone interact. energy: -0.677 local terms energy: -203.029508 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 1.755 (S_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: 103 Temperature: 1.300000 Total energy: -646.938341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.938341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.412215 (E_RNA) where: Base-Base interactions energy: -480.574 where: short stacking energy: -188.237 Base-Backbone interact. energy: 5.452 local terms energy: -173.290364 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 1.474 (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: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -584.349494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.349494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.191043 (E_RNA) where: Base-Base interactions energy: -393.547 where: short stacking energy: -163.100 Base-Backbone interact. energy: -1.097 local terms energy: -194.546747 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -916.298999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.298999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.705920 (E_RNA) where: Base-Base interactions energy: -638.664 where: short stacking energy: -256.944 Base-Backbone interact. energy: 0.012 local terms energy: -278.053923 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -58.370 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -79.698 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -846.480734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.480734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.379137 (E_RNA) where: Base-Base interactions energy: -584.632 where: short stacking energy: -243.019 Base-Backbone interact. energy: 0.578 local terms energy: -264.325480 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -70.071 Dist. restrs. and SS energy: 1.898 (S_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: 104 Temperature: 1.000000 Total energy: -849.804969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.804969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.165820 (E_RNA) where: Base-Base interactions energy: -587.113 where: short stacking energy: -235.928 Base-Backbone interact. energy: 0.374 local terms energy: -263.427175 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -60.885 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -74.176 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: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -830.402853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.402853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.636637 (E_RNA) where: Base-Base interactions energy: -580.327 where: short stacking energy: -228.139 Base-Backbone interact. energy: 0.179 local terms energy: -253.488636 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -65.524 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -795.545899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.545899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.331461 (E_RNA) where: Base-Base interactions energy: -557.933 where: short stacking energy: -235.823 Base-Backbone interact. energy: 0.228 local terms energy: -238.626548 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -59.143 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -71.098 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -768.641110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.641110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.089230 (E_RNA) where: Base-Base interactions energy: -539.273 where: short stacking energy: -212.098 Base-Backbone interact. energy: -0.250 local terms energy: -230.565973 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -62.704 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -749.726040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.726040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.219593 (E_RNA) where: Base-Base interactions energy: -520.294 where: short stacking energy: -199.479 Base-Backbone interact. energy: -0.024 local terms energy: -229.901516 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -55.165 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -667.640549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.640549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.770577 (E_RNA) where: Base-Base interactions energy: -453.038 where: short stacking energy: -169.431 Base-Backbone interact. energy: 0.672 local terms energy: -216.404490 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -55.350 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -639.782921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.782921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.290322 (E_RNA) where: Base-Base interactions energy: -448.613 where: short stacking energy: -181.305 Base-Backbone interact. energy: -0.692 local terms energy: -194.985952 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 4.507 (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: 104 Temperature: 1.350000 Total energy: -578.066696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.066696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.493724 (E_RNA) where: Base-Base interactions energy: -401.396 where: short stacking energy: -146.606 Base-Backbone interact. energy: -0.442 local terms energy: -180.655856 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -922.307225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.307225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.675859 (E_RNA) where: Base-Base interactions energy: -644.129 where: short stacking energy: -258.510 Base-Backbone interact. energy: -0.618 local terms energy: -277.928463 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -55.882 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -44.536 tors. eta vs tors. theta energy: -77.105 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -848.242454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.242454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.390220 (E_RNA) where: Base-Base interactions energy: -591.222 where: short stacking energy: -252.004 Base-Backbone interact. energy: -0.497 local terms energy: -256.671090 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -56.437 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -48.838 tors. eta vs tors. theta energy: -70.898 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: 105 Temperature: 1.000000 Total energy: -845.258090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.258090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.232488 (E_RNA) where: Base-Base interactions energy: -576.291 where: short stacking energy: -219.353 Base-Backbone interact. energy: -1.124 local terms energy: -268.817912 where: bonds (distance) C4'-P energy: -52.156 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -40.510 tors. eta vs tors. theta energy: -68.529 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: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -836.551815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.551815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.301188 (E_RNA) where: Base-Base interactions energy: -574.689 where: short stacking energy: -227.069 Base-Backbone interact. energy: -0.600 local terms energy: -263.011727 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -77.415 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -811.774413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.774413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.148274 (E_RNA) where: Base-Base interactions energy: -556.058 where: short stacking energy: -222.946 Base-Backbone interact. energy: -1.113 local terms energy: -254.977670 where: bonds (distance) C4'-P energy: -52.845 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -66.280 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -789.429476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.429476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.802865 (E_RNA) where: Base-Base interactions energy: -545.605 where: short stacking energy: -219.990 Base-Backbone interact. energy: 0.852 local terms energy: -245.049646 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -70.980 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: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -733.364890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.364890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.280599 (E_RNA) where: Base-Base interactions energy: -523.634 where: short stacking energy: -203.819 Base-Backbone interact. energy: -0.345 local terms energy: -211.301049 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -52.653 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -679.725629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.725629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.568531 (E_RNA) where: Base-Base interactions energy: -464.779 where: short stacking energy: -182.656 Base-Backbone interact. energy: 0.903 local terms energy: -217.692595 where: bonds (distance) C4'-P energy: -49.080 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -44.612 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: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -667.504423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.504423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.330943 (E_RNA) where: Base-Base interactions energy: -471.981 where: short stacking energy: -191.275 Base-Backbone interact. energy: 0.034 local terms energy: -197.383441 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -561.223349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.223349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.417873 (E_RNA) where: Base-Base interactions energy: -378.369 where: short stacking energy: -152.614 Base-Backbone interact. energy: -1.469 local terms energy: -193.579782 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 12.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -914.728949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.728949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.676256 (E_RNA) where: Base-Base interactions energy: -620.615 where: short stacking energy: -258.121 Base-Backbone interact. energy: -0.298 local terms energy: -294.763779 where: bonds (distance) C4'-P energy: -51.585 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -65.598 flat angles P-C4'-P energy: -48.238 tors. eta vs tors. theta energy: -80.538 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: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -838.456679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.456679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.344112 (E_RNA) where: Base-Base interactions energy: -591.205 where: short stacking energy: -244.327 Base-Backbone interact. energy: -1.622 local terms energy: -246.516220 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -39.950 tors. eta vs tors. theta energy: -68.519 Dist. restrs. and SS energy: 0.887 (S_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: 106 Temperature: 1.000000 Total energy: -857.598270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.598270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.357672 (E_RNA) where: Base-Base interactions energy: -609.715 where: short stacking energy: -249.118 Base-Backbone interact. energy: -1.356 local terms energy: -248.286534 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -55.120 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -71.739 Dist. restrs. and SS energy: 1.759 (S_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: 106 Temperature: 1.050000 Total energy: -830.508203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.508203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.377601 (E_RNA) where: Base-Base interactions energy: -572.206 where: short stacking energy: -228.982 Base-Backbone interact. energy: -1.059 local terms energy: -258.112284 where: bonds (distance) C4'-P energy: -50.231 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -56.309 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -65.891 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: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -798.832308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.832308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.232493 (E_RNA) where: Base-Base interactions energy: -539.575 where: short stacking energy: -223.554 Base-Backbone interact. energy: -0.576 local terms energy: -259.081584 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -55.221 flat angles P-C4'-P energy: -43.453 tors. eta vs tors. theta energy: -65.045 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -752.027020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.027020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.937400 (E_RNA) where: Base-Base interactions energy: -526.678 where: short stacking energy: -218.430 Base-Backbone interact. energy: -0.679 local terms energy: -225.580633 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -67.326 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: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -737.464907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.464907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.632335 (E_RNA) where: Base-Base interactions energy: -540.469 where: short stacking energy: -215.444 Base-Backbone interact. energy: -0.758 local terms energy: -198.405210 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -57.165 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -664.561666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.561666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.534713 (E_RNA) where: Base-Base interactions energy: -465.958 where: short stacking energy: -182.211 Base-Backbone interact. energy: 0.389 local terms energy: -201.965759 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -48.689 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: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -613.076493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.076493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.237685 (E_RNA) where: Base-Base interactions energy: -431.995 where: short stacking energy: -174.991 Base-Backbone interact. energy: -0.591 local terms energy: -187.652080 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 7.161 (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: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -642.031034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.031034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.352505 (E_RNA) where: Base-Base interactions energy: -458.003 where: short stacking energy: -174.444 Base-Backbone interact. energy: 5.623 local terms energy: -191.972768 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 2.321 (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: 107 Temperature: 0.900000 Total energy: -893.596989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.596989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.431392 (E_RNA) where: Base-Base interactions energy: -626.998 where: short stacking energy: -253.287 Base-Backbone interact. energy: -1.431 local terms energy: -266.002680 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -73.654 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: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -864.894756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.894756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.634112 (E_RNA) where: Base-Base interactions energy: -605.663 where: short stacking energy: -256.259 Base-Backbone interact. energy: -1.157 local terms energy: -259.814278 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -59.888 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -71.277 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -845.170779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.170779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.861350 (E_RNA) where: Base-Base interactions energy: -572.770 where: short stacking energy: -245.138 Base-Backbone interact. energy: -0.904 local terms energy: -273.187405 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -76.490 Dist. restrs. and SS energy: 1.691 (S_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: 107 Temperature: 1.050000 Total energy: -810.934874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.934874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.734308 (E_RNA) where: Base-Base interactions energy: -563.239 where: short stacking energy: -228.708 Base-Backbone interact. energy: -1.059 local terms energy: -247.436049 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -56.605 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -63.716 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: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -796.598641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.598641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.382764 (E_RNA) where: Base-Base interactions energy: -554.052 where: short stacking energy: -229.207 Base-Backbone interact. energy: -0.862 local terms energy: -243.116209 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -46.017 tors. eta vs tors. theta energy: -63.831 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -771.830620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.830620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.793724 (E_RNA) where: Base-Base interactions energy: -530.586 where: short stacking energy: -214.715 Base-Backbone interact. energy: -0.494 local terms energy: -242.713660 where: bonds (distance) C4'-P energy: -51.920 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -57.673 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: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -713.296005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.296005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.206372 (E_RNA) where: Base-Base interactions energy: -496.645 where: short stacking energy: -190.717 Base-Backbone interact. energy: -0.402 local terms energy: -218.158434 where: bonds (distance) C4'-P energy: -51.291 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -55.312 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -675.022081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.022081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.539042 (E_RNA) where: Base-Base interactions energy: -469.992 where: short stacking energy: -192.275 Base-Backbone interact. energy: 1.255 local terms energy: -208.801587 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -52.987 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -53.549 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: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -621.780697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.780697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.191879 (E_RNA) where: Base-Base interactions energy: -417.130 where: short stacking energy: -166.686 Base-Backbone interact. energy: -0.856 local terms energy: -210.206634 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -40.797 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 6.411 (S_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: 107 Temperature: 1.350000 Total energy: -630.869878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.869878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.319207 (E_RNA) where: Base-Base interactions energy: -427.372 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.424 local terms energy: -204.523104 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 1.449 (S_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: 108 Temperature: 0.900000 Total energy: -903.837001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.837001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.202193 (E_RNA) where: Base-Base interactions energy: -633.594 where: short stacking energy: -248.177 Base-Backbone interact. energy: -2.114 local terms energy: -268.493621 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -55.458 flat angles P-C4'-P energy: -40.323 tors. eta vs tors. theta energy: -73.420 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: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -870.622617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.622617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.790448 (E_RNA) where: Base-Base interactions energy: -604.057 where: short stacking energy: -238.090 Base-Backbone interact. energy: 1.648 local terms energy: -269.381747 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -55.871 flat angles C4'-P-C4' energy: -56.884 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -74.459 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: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -824.376048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.376048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.945366 (E_RNA) where: Base-Base interactions energy: -588.283 where: short stacking energy: -238.458 Base-Backbone interact. energy: 0.275 local terms energy: -236.936711 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -64.863 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: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -810.024446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.024446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.271994 (E_RNA) where: Base-Base interactions energy: -556.167 where: short stacking energy: -228.708 Base-Backbone interact. energy: -0.319 local terms energy: -254.785592 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -56.559 flat angles P-C4'-P energy: -42.304 tors. eta vs tors. theta energy: -64.813 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: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -802.903765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.903765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.558229 (E_RNA) where: Base-Base interactions energy: -547.972 where: short stacking energy: -223.757 Base-Backbone interact. energy: -0.458 local terms energy: -256.128577 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -59.477 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -69.582 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -793.771661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.771661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.519448 (E_RNA) where: Base-Base interactions energy: -555.139 where: short stacking energy: -221.924 Base-Backbone interact. energy: -0.619 local terms energy: -238.761238 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -56.564 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -57.812 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -708.848640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.848640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.745281 (E_RNA) where: Base-Base interactions energy: -486.297 where: short stacking energy: -200.000 Base-Backbone interact. energy: 1.225 local terms energy: -225.673421 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -52.357 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -53.009 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -713.220261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.220261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.138170 (E_RNA) where: Base-Base interactions energy: -486.653 where: short stacking energy: -191.717 Base-Backbone interact. energy: -0.874 local terms energy: -226.611322 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -49.696 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: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -634.569484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.569484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.688743 (E_RNA) where: Base-Base interactions energy: -435.777 where: short stacking energy: -154.937 Base-Backbone interact. energy: 2.764 local terms energy: -208.591803 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -573.975792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.975792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.647936 (E_RNA) where: Base-Base interactions energy: -392.680 where: short stacking energy: -156.023 Base-Backbone interact. energy: -0.774 local terms energy: -185.194504 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -892.443154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.443154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.730369 (E_RNA) where: Base-Base interactions energy: -606.800 where: short stacking energy: -248.790 Base-Backbone interact. energy: 0.783 local terms energy: -287.712961 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -56.878 flat angles C4'-P-C4' energy: -63.125 flat angles P-C4'-P energy: -43.924 tors. eta vs tors. theta energy: -71.790 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: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -865.051774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.051774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.549128 (E_RNA) where: Base-Base interactions energy: -593.027 where: short stacking energy: -248.986 Base-Backbone interact. energy: -0.753 local terms energy: -272.768788 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -55.060 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -74.192 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -843.595319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.595319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.895114 (E_RNA) where: Base-Base interactions energy: -580.014 where: short stacking energy: -234.458 Base-Backbone interact. energy: -0.911 local terms energy: -263.970044 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -55.317 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -69.449 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -822.025858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.025858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.841387 (E_RNA) where: Base-Base interactions energy: -566.737 where: short stacking energy: -231.950 Base-Backbone interact. energy: -0.343 local terms energy: -256.761824 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -55.220 flat angles P-C4'-P energy: -46.671 tors. eta vs tors. theta energy: -68.378 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -802.338090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.338090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.893728 (E_RNA) where: Base-Base interactions energy: -543.629 where: short stacking energy: -219.131 Base-Backbone interact. energy: 0.140 local terms energy: -259.405092 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -57.528 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -63.750 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -765.138533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.138533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.766801 (E_RNA) where: Base-Base interactions energy: -528.290 where: short stacking energy: -197.659 Base-Backbone interact. energy: -0.439 local terms energy: -237.037468 where: bonds (distance) C4'-P energy: -51.530 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -56.269 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -711.561942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.561942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.461190 (E_RNA) where: Base-Base interactions energy: -477.041 where: short stacking energy: -186.522 Base-Backbone interact. energy: -0.887 local terms energy: -235.533729 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -56.417 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -49.045 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: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -706.452219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.452219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.219404 (E_RNA) where: Base-Base interactions energy: -490.833 where: short stacking energy: -193.705 Base-Backbone interact. energy: -0.393 local terms energy: -217.644439 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -60.536 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -623.907519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.907519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.669502 (E_RNA) where: Base-Base interactions energy: -424.913 where: short stacking energy: -160.348 Base-Backbone interact. energy: -2.009 local terms energy: -203.015808 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -565.052647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.052647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.893953 (E_RNA) where: Base-Base interactions energy: -397.215 where: short stacking energy: -136.185 Base-Backbone interact. energy: 0.333 local terms energy: -182.011304 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: 13.841 (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: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -904.570807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.570807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.166237 (E_RNA) where: Base-Base interactions energy: -629.983 where: short stacking energy: -256.397 Base-Backbone interact. energy: -2.740 local terms energy: -272.501127 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -43.739 tors. eta vs tors. theta energy: -72.791 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -870.767124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.767124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.752089 (E_RNA) where: Base-Base interactions energy: -607.914 where: short stacking energy: -250.256 Base-Backbone interact. energy: -1.142 local terms energy: -263.911872 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -55.205 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -76.030 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -845.348788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.348788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.030886 (E_RNA) where: Base-Base interactions energy: -579.679 where: short stacking energy: -239.283 Base-Backbone interact. energy: -0.575 local terms energy: -265.777092 where: bonds (distance) C4'-P energy: -58.793 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -70.892 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -816.305234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.305234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.155419 (E_RNA) where: Base-Base interactions energy: -569.497 where: short stacking energy: -233.316 Base-Backbone interact. energy: 0.881 local terms energy: -249.538865 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -72.416 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -810.844212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.844212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.366406 (E_RNA) where: Base-Base interactions energy: -578.294 where: short stacking energy: -237.164 Base-Backbone interact. energy: -0.103 local terms energy: -232.969290 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -76.294 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -768.317118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.317118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.826865 (E_RNA) where: Base-Base interactions energy: -533.860 where: short stacking energy: -213.557 Base-Backbone interact. energy: -1.561 local terms energy: -233.405528 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -53.930 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -61.251 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -697.531697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.531697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.629111 (E_RNA) where: Base-Base interactions energy: -485.784 where: short stacking energy: -187.138 Base-Backbone interact. energy: -0.627 local terms energy: -213.218529 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -715.323566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.323566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.609023 (E_RNA) where: Base-Base interactions energy: -500.233 where: short stacking energy: -213.400 Base-Backbone interact. energy: -0.224 local terms energy: -216.152030 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -56.060 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -616.475889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.475889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.154802 (E_RNA) where: Base-Base interactions energy: -420.236 where: short stacking energy: -163.324 Base-Backbone interact. energy: 5.260 local terms energy: -205.178418 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -46.469 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 3.679 (S_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: 110 Temperature: 1.350000 Total energy: -624.737155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.737155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.261253 (E_RNA) where: Base-Base interactions energy: -439.498 where: short stacking energy: -177.583 Base-Backbone interact. energy: -0.616 local terms energy: -189.147064 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -902.988345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.988345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.758328 (E_RNA) where: Base-Base interactions energy: -631.745 where: short stacking energy: -258.582 Base-Backbone interact. energy: -0.618 local terms energy: -271.394856 where: bonds (distance) C4'-P energy: -52.384 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -76.853 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -892.606871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.606871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.925622 (E_RNA) where: Base-Base interactions energy: -626.756 where: short stacking energy: -255.121 Base-Backbone interact. energy: -1.809 local terms energy: -266.563181 where: bonds (distance) C4'-P energy: -57.905 bonds (distance) P-C4' energy: -50.842 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -68.367 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -825.406824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.406824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.331441 (E_RNA) where: Base-Base interactions energy: -577.076 where: short stacking energy: -231.740 Base-Backbone interact. energy: -1.632 local terms energy: -247.623636 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -66.956 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -805.676943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.676943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.209896 (E_RNA) where: Base-Base interactions energy: -559.346 where: short stacking energy: -233.996 Base-Backbone interact. energy: -0.790 local terms energy: -248.073190 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -67.555 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -794.572295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.572295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.711158 (E_RNA) where: Base-Base interactions energy: -542.456 where: short stacking energy: -217.797 Base-Backbone interact. energy: 0.360 local terms energy: -253.615160 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -41.302 tors. eta vs tors. theta energy: -62.283 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -748.440398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.440398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.092309 (E_RNA) where: Base-Base interactions energy: -509.440 where: short stacking energy: -207.095 Base-Backbone interact. energy: -1.462 local terms energy: -238.190036 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -64.501 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -696.262437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.262437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.661971 (E_RNA) where: Base-Base interactions energy: -498.953 where: short stacking energy: -192.560 Base-Backbone interact. energy: 1.092 local terms energy: -200.692327 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -715.214992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.214992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.039789 (E_RNA) where: Base-Base interactions energy: -488.479 where: short stacking energy: -203.668 Base-Backbone interact. energy: 0.258 local terms energy: -227.818390 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -61.748 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -558.587363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.587363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.687426 (E_RNA) where: Base-Base interactions energy: -402.881 where: short stacking energy: -137.406 Base-Backbone interact. energy: -0.874 local terms energy: -161.932479 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 7.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -613.794737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.794737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.038776 (E_RNA) where: Base-Base interactions energy: -425.713 where: short stacking energy: -171.649 Base-Backbone interact. energy: -0.841 local terms energy: -196.219808 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 8.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -900.140407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.140407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.449914 (E_RNA) where: Base-Base interactions energy: -611.662 where: short stacking energy: -250.367 Base-Backbone interact. energy: -0.551 local terms energy: -288.237369 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -57.068 flat angles C4'-P-C4' energy: -61.774 flat angles P-C4'-P energy: -44.497 tors. eta vs tors. theta energy: -74.434 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: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -893.450587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.450587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.038176 (E_RNA) where: Base-Base interactions energy: -628.182 where: short stacking energy: -258.783 Base-Backbone interact. energy: -0.913 local terms energy: -266.378023 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -54.630 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -78.852 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -833.134030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.134030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.948856 (E_RNA) where: Base-Base interactions energy: -565.433 where: short stacking energy: -236.121 Base-Backbone interact. energy: -0.414 local terms energy: -270.102366 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -69.650 Dist. restrs. and SS energy: 2.815 (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: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -806.492243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.492243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.475632 (E_RNA) where: Base-Base interactions energy: -556.294 where: short stacking energy: -224.644 Base-Backbone interact. energy: -1.631 local terms energy: -249.550493 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -68.846 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -807.189612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.189612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.298991 (E_RNA) where: Base-Base interactions energy: -555.694 where: short stacking energy: -220.341 Base-Backbone interact. energy: -1.452 local terms energy: -251.152852 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -55.859 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -65.679 Dist. restrs. and SS energy: 1.109 (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: 112 Temperature: 1.150000 Total energy: -769.046677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.046677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.606877 (E_RNA) where: Base-Base interactions energy: -528.062 where: short stacking energy: -208.097 Base-Backbone interact. energy: -0.804 local terms energy: -240.741457 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -59.100 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -62.517 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -734.405560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.405560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.478561 (E_RNA) where: Base-Base interactions energy: -494.135 where: short stacking energy: -194.079 Base-Backbone interact. energy: -0.495 local terms energy: -240.849242 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -60.154 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -694.137222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.137222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.095122 (E_RNA) where: Base-Base interactions energy: -471.875 where: short stacking energy: -179.478 Base-Backbone interact. energy: -1.455 local terms energy: -222.765063 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 1.958 (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: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -648.005766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.005766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.308271 (E_RNA) where: Base-Base interactions energy: -449.955 where: short stacking energy: -174.196 Base-Backbone interact. energy: 0.225 local terms energy: -201.578027 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -575.782114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.782114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.929291 (E_RNA) where: Base-Base interactions energy: -383.852 where: short stacking energy: -144.571 Base-Backbone interact. energy: -2.095 local terms energy: -197.981961 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 8.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -906.209984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.209984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.512268 (E_RNA) where: Base-Base interactions energy: -624.728 where: short stacking energy: -253.188 Base-Backbone interact. energy: -1.769 local terms energy: -280.014922 where: bonds (distance) C4'-P energy: -57.448 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -45.219 tors. eta vs tors. theta energy: -73.583 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: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -876.293362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.293362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.460444 (E_RNA) where: Base-Base interactions energy: -609.868 where: short stacking energy: -254.268 Base-Backbone interact. energy: -0.995 local terms energy: -266.597725 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -57.219 flat angles P-C4'-P energy: -39.296 tors. eta vs tors. theta energy: -70.868 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: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -844.994970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.994970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.590408 (E_RNA) where: Base-Base interactions energy: -582.761 where: short stacking energy: -242.369 Base-Backbone interact. energy: -0.555 local terms energy: -262.274546 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -42.969 tors. eta vs tors. theta energy: -69.127 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -805.005251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.005251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.490038 (E_RNA) where: Base-Base interactions energy: -571.048 where: short stacking energy: -235.156 Base-Backbone interact. energy: -1.585 local terms energy: -232.856776 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -64.615 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -762.716237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.716237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.504238 (E_RNA) where: Base-Base interactions energy: -542.820 where: short stacking energy: -207.895 Base-Backbone interact. energy: 0.622 local terms energy: -223.306036 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -769.941960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.941960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.789896 (E_RNA) where: Base-Base interactions energy: -537.867 where: short stacking energy: -219.336 Base-Backbone interact. energy: -0.858 local terms energy: -232.065206 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -55.593 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -57.377 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -722.841148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.841148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.431051 (E_RNA) where: Base-Base interactions energy: -502.330 where: short stacking energy: -194.117 Base-Backbone interact. energy: 0.170 local terms energy: -221.270782 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -58.045 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -700.664417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.664417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.734574 (E_RNA) where: Base-Base interactions energy: -499.723 where: short stacking energy: -199.215 Base-Backbone interact. energy: -1.409 local terms energy: -201.602619 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -48.991 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -56.234 Dist. restrs. and SS energy: 2.070 (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: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -616.517612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.517612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.614632 (E_RNA) where: Base-Base interactions energy: -432.500 where: short stacking energy: -167.287 Base-Backbone interact. energy: -2.675 local terms energy: -182.439833 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -587.539444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.539444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.509296 (E_RNA) where: Base-Base interactions energy: -404.774 where: short stacking energy: -155.104 Base-Backbone interact. energy: -1.169 local terms energy: -192.566588 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 10.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -914.795634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.795634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.179348 (E_RNA) where: Base-Base interactions energy: -636.022 where: short stacking energy: -260.163 Base-Backbone interact. energy: -0.771 local terms energy: -278.385735 where: bonds (distance) C4'-P energy: -58.055 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -41.590 tors. eta vs tors. theta energy: -74.806 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -891.628466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.628466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.059912 (E_RNA) where: Base-Base interactions energy: -619.468 where: short stacking energy: -257.600 Base-Backbone interact. energy: -0.936 local terms energy: -272.655566 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -56.276 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -79.654 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: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -838.818885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.818885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.250485 (E_RNA) where: Base-Base interactions energy: -581.258 where: short stacking energy: -237.172 Base-Backbone interact. energy: -1.427 local terms energy: -257.565774 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -60.188 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -71.696 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -815.008494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.008494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.150198 (E_RNA) where: Base-Base interactions energy: -555.566 where: short stacking energy: -221.622 Base-Backbone interact. energy: 1.917 local terms energy: -262.501552 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -58.148 flat angles P-C4'-P energy: -39.296 tors. eta vs tors. theta energy: -69.460 Dist. restrs. and SS energy: 1.142 (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: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -765.431394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.431394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.680300 (E_RNA) where: Base-Base interactions energy: -526.121 where: short stacking energy: -202.091 Base-Backbone interact. energy: -1.726 local terms energy: -237.833363 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -51.850 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: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -771.222956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.222956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.297176 (E_RNA) where: Base-Base interactions energy: -520.531 where: short stacking energy: -205.848 Base-Backbone interact. energy: -1.563 local terms energy: -251.202760 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -64.510 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -722.844626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.844626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.002718 (E_RNA) where: Base-Base interactions energy: -493.106 where: short stacking energy: -197.934 Base-Backbone interact. energy: -1.344 local terms energy: -230.191914 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -57.675 flat angles C4'-P-C4' energy: -52.399 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -57.612 Dist. restrs. and SS energy: 1.158 (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: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -732.062386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.062386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.821299 (E_RNA) where: Base-Base interactions energy: -523.651 where: short stacking energy: -194.607 Base-Backbone interact. energy: 0.746 local terms energy: -209.916039 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -54.895 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: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -645.005649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.005649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.249388 (E_RNA) where: Base-Base interactions energy: -443.678 where: short stacking energy: -162.641 Base-Backbone interact. energy: -2.816 local terms energy: -206.124788 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -49.282 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 7.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -563.918423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.918423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.250194 (E_RNA) where: Base-Base interactions energy: -385.937 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.095 local terms energy: -185.218724 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -926.689029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.689029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.427233 (E_RNA) where: Base-Base interactions energy: -642.734 where: short stacking energy: -268.795 Base-Backbone interact. energy: -0.441 local terms energy: -284.252474 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -53.135 flat angles C4'-P-C4' energy: -60.546 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -81.868 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -873.990016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.990016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.506135 (E_RNA) where: Base-Base interactions energy: -614.399 where: short stacking energy: -267.791 Base-Backbone interact. energy: -1.156 local terms energy: -260.951329 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -78.021 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -842.720519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.720519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.543228 (E_RNA) where: Base-Base interactions energy: -578.979 where: short stacking energy: -244.899 Base-Backbone interact. energy: -0.569 local terms energy: -263.995526 where: bonds (distance) C4'-P energy: -54.749 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -62.150 Dist. restrs. and SS energy: 0.823 (S_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: 115 Temperature: 1.050000 Total energy: -810.093128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.093128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.448803 (E_RNA) where: Base-Base interactions energy: -557.870 where: short stacking energy: -224.856 Base-Backbone interact. energy: -0.044 local terms energy: -252.534697 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -69.390 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -778.745345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.745345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.145843 (E_RNA) where: Base-Base interactions energy: -529.091 where: short stacking energy: -219.313 Base-Backbone interact. energy: -2.723 local terms energy: -247.331215 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -61.385 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -55.558 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -758.341280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.341280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.939045 (E_RNA) where: Base-Base interactions energy: -513.498 where: short stacking energy: -205.797 Base-Backbone interact. energy: -0.548 local terms energy: -245.892515 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -61.851 Dist. restrs. and SS energy: 1.598 (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: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -720.827313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.827313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.675360 (E_RNA) where: Base-Base interactions energy: -516.515 where: short stacking energy: -198.314 Base-Backbone interact. energy: -0.827 local terms energy: -204.333152 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -56.588 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -736.906831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.906831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.577112 (E_RNA) where: Base-Base interactions energy: -515.390 where: short stacking energy: -206.701 Base-Backbone interact. energy: -0.781 local terms energy: -222.405456 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -55.272 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -646.618513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.618513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.203680 (E_RNA) where: Base-Base interactions energy: -446.747 where: short stacking energy: -169.816 Base-Backbone interact. energy: -0.448 local terms energy: -202.009034 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -594.159205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.159205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.790997 (E_RNA) where: Base-Base interactions energy: -423.297 where: short stacking energy: -161.210 Base-Backbone interact. energy: 2.633 local terms energy: -183.127156 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 9.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -925.228787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.228787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.623950 (E_RNA) where: Base-Base interactions energy: -640.441 where: short stacking energy: -265.277 Base-Backbone interact. energy: -1.123 local terms energy: -284.060547 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -60.042 flat angles P-C4'-P energy: -46.028 tors. eta vs tors. theta energy: -77.246 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: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -871.395734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.395734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.127305 (E_RNA) where: Base-Base interactions energy: -590.299 where: short stacking energy: -250.412 Base-Backbone interact. energy: -1.632 local terms energy: -281.196584 where: bonds (distance) C4'-P energy: -54.736 bonds (distance) P-C4' energy: -58.672 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -76.128 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: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -828.351660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.351660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.227796 (E_RNA) where: Base-Base interactions energy: -579.095 where: short stacking energy: -235.742 Base-Backbone interact. energy: -0.281 local terms energy: -249.852015 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -74.915 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: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -807.118392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.118392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.068915 (E_RNA) where: Base-Base interactions energy: -553.547 where: short stacking energy: -225.451 Base-Backbone interact. energy: 0.116 local terms energy: -254.638013 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -59.315 flat angles P-C4'-P energy: -38.887 tors. eta vs tors. theta energy: -63.336 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -779.656688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.656688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.295142 (E_RNA) where: Base-Base interactions energy: -547.739 where: short stacking energy: -212.316 Base-Backbone interact. energy: -1.253 local terms energy: -231.302428 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -55.255 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -757.384261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.384261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.610367 (E_RNA) where: Base-Base interactions energy: -527.371 where: short stacking energy: -209.039 Base-Backbone interact. energy: -0.685 local terms energy: -230.554542 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -56.404 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -731.511069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.511069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.080798 (E_RNA) where: Base-Base interactions energy: -515.241 where: short stacking energy: -202.751 Base-Backbone interact. energy: 0.006 local terms energy: -219.846498 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -56.912 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -707.956780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.956780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.695902 (E_RNA) where: Base-Base interactions energy: -497.239 where: short stacking energy: -193.467 Base-Backbone interact. energy: -2.955 local terms energy: -209.028015 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -661.212605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.212605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.114139 (E_RNA) where: Base-Base interactions energy: -453.330 where: short stacking energy: -187.756 Base-Backbone interact. energy: -1.136 local terms energy: -207.648127 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -547.696105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.696105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.008179 (E_RNA) where: Base-Base interactions energy: -383.509 where: short stacking energy: -127.987 Base-Backbone interact. energy: -0.526 local terms energy: -176.973042 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 13.312 (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: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -901.877003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.877003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.261219 (E_RNA) where: Base-Base interactions energy: -633.400 where: short stacking energy: -262.956 Base-Backbone interact. energy: -0.821 local terms energy: -268.040487 where: bonds (distance) C4'-P energy: -52.773 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -42.492 tors. eta vs tors. theta energy: -79.451 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -881.510522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.510522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.970001 (E_RNA) where: Base-Base interactions energy: -606.629 where: short stacking energy: -247.546 Base-Backbone interact. energy: -0.687 local terms energy: -274.653722 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -57.410 flat angles C4'-P-C4' energy: -58.622 flat angles P-C4'-P energy: -43.414 tors. eta vs tors. theta energy: -70.149 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: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -820.020440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.020440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.493506 (E_RNA) where: Base-Base interactions energy: -570.541 where: short stacking energy: -236.237 Base-Backbone interact. energy: -0.461 local terms energy: -249.491045 where: bonds (distance) C4'-P energy: -49.749 bonds (distance) P-C4' energy: -53.079 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -68.914 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -827.561359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.561359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.796675 (E_RNA) where: Base-Base interactions energy: -574.811 where: short stacking energy: -243.248 Base-Backbone interact. energy: 0.254 local terms energy: -254.239767 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -71.725 Dist. restrs. and SS energy: 1.235 (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: 117 Temperature: 1.100000 Total energy: -824.744406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.744406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.137695 (E_RNA) where: Base-Base interactions energy: -569.957 where: short stacking energy: -244.220 Base-Backbone interact. energy: -0.393 local terms energy: -255.788048 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -53.630 flat angles C4'-P-C4' energy: -55.519 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -69.240 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -743.689433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.689433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.783006 (E_RNA) where: Base-Base interactions energy: -525.872 where: short stacking energy: -190.419 Base-Backbone interact. energy: -1.071 local terms energy: -217.839245 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -47.642 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: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -742.354523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.354523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.974321 (E_RNA) where: Base-Base interactions energy: -513.797 where: short stacking energy: -215.729 Base-Backbone interact. energy: -0.341 local terms energy: -229.836243 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -57.541 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -704.701097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.701097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.777591 (E_RNA) where: Base-Base interactions energy: -495.748 where: short stacking energy: -178.974 Base-Backbone interact. energy: -1.787 local terms energy: -213.242343 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -52.717 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -653.155462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.155462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.021456 (E_RNA) where: Base-Base interactions energy: -432.916 where: short stacking energy: -179.542 Base-Backbone interact. energy: 1.439 local terms energy: -225.544519 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 3.866 (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: 117 Temperature: 1.350000 Total energy: -560.118744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.118744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.156640 (E_RNA) where: Base-Base interactions energy: -395.561 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.752 local terms energy: -172.843756 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 9.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -888.144828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.144828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.601212 (E_RNA) where: Base-Base interactions energy: -616.002 where: short stacking energy: -239.888 Base-Backbone interact. energy: 0.157 local terms energy: -273.757056 where: bonds (distance) C4'-P energy: -50.318 bonds (distance) P-C4' energy: -56.105 flat angles C4'-P-C4' energy: -61.912 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -74.098 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -897.052879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.052879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.007000 (E_RNA) where: Base-Base interactions energy: -633.102 where: short stacking energy: -236.748 Base-Backbone interact. energy: -1.176 local terms energy: -263.729139 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -55.545 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -71.925 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: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -838.471031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.471031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.864642 (E_RNA) where: Base-Base interactions energy: -574.047 where: short stacking energy: -241.140 Base-Backbone interact. energy: -0.460 local terms energy: -265.493064 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -74.415 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -815.377957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.377957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.192785 (E_RNA) where: Base-Base interactions energy: -560.133 where: short stacking energy: -236.837 Base-Backbone interact. energy: -1.797 local terms energy: -254.262932 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -76.772 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: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -804.044331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.044331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.723490 (E_RNA) where: Base-Base interactions energy: -567.270 where: short stacking energy: -225.102 Base-Backbone interact. energy: -0.867 local terms energy: -236.586444 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -61.782 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -745.360211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.360211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.802847 (E_RNA) where: Base-Base interactions energy: -514.309 where: short stacking energy: -196.616 Base-Backbone interact. energy: -0.799 local terms energy: -230.693908 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -59.981 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -744.279635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.279635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.645624 (E_RNA) where: Base-Base interactions energy: -507.038 where: short stacking energy: -210.643 Base-Backbone interact. energy: -0.606 local terms energy: -238.001371 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -54.037 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -58.153 Dist. restrs. and SS energy: 1.366 (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: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -725.905175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.905175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.685190 (E_RNA) where: Base-Base interactions energy: -514.305 where: short stacking energy: -201.690 Base-Backbone interact. energy: 3.467 local terms energy: -215.846433 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -61.173 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -653.318342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.318342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.072175 (E_RNA) where: Base-Base interactions energy: -458.135 where: short stacking energy: -184.180 Base-Backbone interact. energy: -0.489 local terms energy: -198.447714 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -561.315758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.315758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.913200 (E_RNA) where: Base-Base interactions energy: -365.790 where: short stacking energy: -136.900 Base-Backbone interact. energy: 0.601 local terms energy: -210.724585 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 14.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -876.931714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.931714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.543651 (E_RNA) where: Base-Base interactions energy: -613.248 where: short stacking energy: -264.277 Base-Backbone interact. energy: -0.007 local terms energy: -264.288529 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -70.530 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -896.194277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.194277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.102363 (E_RNA) where: Base-Base interactions energy: -605.047 where: short stacking energy: -255.453 Base-Backbone interact. energy: -0.670 local terms energy: -291.384819 where: bonds (distance) C4'-P energy: -52.479 bonds (distance) P-C4' energy: -54.272 flat angles C4'-P-C4' energy: -58.660 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -84.225 Dist. restrs. and SS energy: 0.908 (S_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: 119 Temperature: 1.000000 Total energy: -850.622484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.622484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.049702 (E_RNA) where: Base-Base interactions energy: -572.549 where: short stacking energy: -251.070 Base-Backbone interact. energy: -0.051 local terms energy: -278.449351 where: bonds (distance) C4'-P energy: -50.158 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -59.461 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -75.424 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: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -802.643368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.643368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.091721 (E_RNA) where: Base-Base interactions energy: -567.590 where: short stacking energy: -222.189 Base-Backbone interact. energy: -2.334 local terms energy: -233.167690 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -61.614 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -797.346662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.346662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.439951 (E_RNA) where: Base-Base interactions energy: -544.621 where: short stacking energy: -220.238 Base-Backbone interact. energy: -0.436 local terms energy: -253.383760 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -52.527 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -43.207 tors. eta vs tors. theta energy: -65.340 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: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -745.174079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.174079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.641073 (E_RNA) where: Base-Base interactions energy: -527.760 where: short stacking energy: -214.915 Base-Backbone interact. energy: -0.364 local terms energy: -217.517549 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -60.759 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: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -743.018746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.018746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.123917 (E_RNA) where: Base-Base interactions energy: -517.748 where: short stacking energy: -219.522 Base-Backbone interact. energy: -0.254 local terms energy: -226.122314 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -35.084 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -736.603432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.603432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.997106 (E_RNA) where: Base-Base interactions energy: -507.052 where: short stacking energy: -194.586 Base-Backbone interact. energy: -1.935 local terms energy: -228.009777 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -53.555 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: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -623.471158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.471158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.920510 (E_RNA) where: Base-Base interactions energy: -439.660 where: short stacking energy: -164.310 Base-Backbone interact. energy: -1.510 local terms energy: -183.750452 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -547.399444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.399444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.543631 (E_RNA) where: Base-Base interactions energy: -384.531 where: short stacking energy: -143.766 Base-Backbone interact. energy: 0.991 local terms energy: -168.003935 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -32.524 Dist. restrs. and SS energy: 4.144 (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: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -933.827922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.827922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.917205 (E_RNA) where: Base-Base interactions energy: -650.146 where: short stacking energy: -275.333 Base-Backbone interact. energy: -0.649 local terms energy: -285.346973 where: bonds (distance) C4'-P energy: -50.563 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -59.905 flat angles P-C4'-P energy: -40.296 tors. eta vs tors. theta energy: -82.894 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -864.368596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.368596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.272506 (E_RNA) where: Base-Base interactions energy: -585.854 where: short stacking energy: -255.879 Base-Backbone interact. energy: 1.367 local terms energy: -281.784722 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -59.002 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -43.102 tors. eta vs tors. theta energy: -79.304 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -857.999178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.999178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.493635 (E_RNA) where: Base-Base interactions energy: -575.224 where: short stacking energy: -248.274 Base-Backbone interact. energy: -0.922 local terms energy: -282.348043 where: bonds (distance) C4'-P energy: -57.073 bonds (distance) P-C4' energy: -51.836 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -43.481 tors. eta vs tors. theta energy: -75.637 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -803.133181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.133181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.339101 (E_RNA) where: Base-Base interactions energy: -559.220 where: short stacking energy: -225.353 Base-Backbone interact. energy: -1.094 local terms energy: -243.025117 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -53.687 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -63.763 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: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -769.137412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.137412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.346729 (E_RNA) where: Base-Base interactions energy: -528.217 where: short stacking energy: -221.381 Base-Backbone interact. energy: -0.705 local terms energy: -241.425557 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -41.483 tors. eta vs tors. theta energy: -58.068 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -772.260972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.260972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.880987 (E_RNA) where: Base-Base interactions energy: -537.758 where: short stacking energy: -220.601 Base-Backbone interact. energy: -2.091 local terms energy: -233.031778 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -61.702 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -746.508981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.508981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.045952 (E_RNA) where: Base-Base interactions energy: -520.535 where: short stacking energy: -207.750 Base-Backbone interact. energy: 1.475 local terms energy: -229.009231 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -61.677 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -693.917527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.917527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.643389 (E_RNA) where: Base-Base interactions energy: -479.855 where: short stacking energy: -194.259 Base-Backbone interact. energy: 0.194 local terms energy: -214.981524 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -50.308 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: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -646.387388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.387388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.146015 (E_RNA) where: Base-Base interactions energy: -438.713 where: short stacking energy: -163.308 Base-Backbone interact. energy: 0.690 local terms energy: -213.123741 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -54.956 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 4.759 (S_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: 120 Temperature: 1.350000 Total energy: -564.507683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.507683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.133518 (E_RNA) where: Base-Base interactions energy: -404.408 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.001 local terms energy: -171.266208 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 9.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -923.819246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.819246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.092793 (E_RNA) where: Base-Base interactions energy: -637.578 where: short stacking energy: -268.225 Base-Backbone interact. energy: -1.314 local terms energy: -287.443184 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -58.368 flat angles C4'-P-C4' energy: -60.525 flat angles P-C4'-P energy: -41.901 tors. eta vs tors. theta energy: -78.835 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -852.509167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.509167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.096447 (E_RNA) where: Base-Base interactions energy: -588.266 where: short stacking energy: -244.623 Base-Backbone interact. energy: 0.735 local terms energy: -266.566140 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -40.843 tors. eta vs tors. theta energy: -77.868 Dist. restrs. and SS energy: 1.587 (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: 121 Temperature: 1.000000 Total energy: -844.013802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.013802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.447497 (E_RNA) where: Base-Base interactions energy: -589.165 where: short stacking energy: -244.899 Base-Backbone interact. energy: 2.255 local terms energy: -257.537878 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -51.215 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -70.612 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: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -768.522124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.522124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.961054 (E_RNA) where: Base-Base interactions energy: -535.606 where: short stacking energy: -218.925 Base-Backbone interact. energy: 0.168 local terms energy: -233.523388 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -54.278 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -58.621 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -785.839688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.839688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.418992 (E_RNA) where: Base-Base interactions energy: -559.816 where: short stacking energy: -222.867 Base-Backbone interact. energy: 2.197 local terms energy: -228.800283 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -67.157 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -794.131639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.131639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.678985 (E_RNA) where: Base-Base interactions energy: -540.070 where: short stacking energy: -220.357 Base-Backbone interact. energy: -0.503 local terms energy: -254.106068 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -60.255 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -63.639 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: 121 Temperature: 1.200000 Total energy: -722.872047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.872047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.353852 (E_RNA) where: Base-Base interactions energy: -482.689 where: short stacking energy: -201.049 Base-Backbone interact. energy: -0.793 local terms energy: -242.872282 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -47.011 tors. eta vs tors. theta energy: -58.607 Dist. restrs. and SS energy: 3.482 (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: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -648.519780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.519780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.872025 (E_RNA) where: Base-Base interactions energy: -446.635 where: short stacking energy: -173.529 Base-Backbone interact. energy: 1.137 local terms energy: -207.374314 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 4.352 (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: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -642.688915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.688915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.497782 (E_RNA) where: Base-Base interactions energy: -453.128 where: short stacking energy: -194.912 Base-Backbone interact. energy: -0.072 local terms energy: -196.297782 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 6.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -564.449484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.449484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.445784 (E_RNA) where: Base-Base interactions energy: -389.557 where: short stacking energy: -156.800 Base-Backbone interact. energy: -1.216 local terms energy: -182.866419 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 8.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -918.915588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.915588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.491370 (E_RNA) where: Base-Base interactions energy: -639.755 where: short stacking energy: -276.819 Base-Backbone interact. energy: -0.319 local terms energy: -279.743724 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -61.720 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -80.262 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -866.458630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.458630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.126828 (E_RNA) where: Base-Base interactions energy: -595.000 where: short stacking energy: -240.970 Base-Backbone interact. energy: -0.492 local terms energy: -272.635176 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -51.116 flat angles C4'-P-C4' energy: -56.110 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -73.926 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -848.435062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.435062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.020235 (E_RNA) where: Base-Base interactions energy: -587.609 where: short stacking energy: -239.116 Base-Backbone interact. energy: 1.062 local terms energy: -263.473265 where: bonds (distance) C4'-P energy: -56.479 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -54.869 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -67.138 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -781.398812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.398812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.800533 (E_RNA) where: Base-Base interactions energy: -557.315 where: short stacking energy: -232.063 Base-Backbone interact. energy: 0.661 local terms energy: -225.146109 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -63.369 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: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -808.100607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.100607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.928413 (E_RNA) where: Base-Base interactions energy: -550.512 where: short stacking energy: -225.116 Base-Backbone interact. energy: -0.230 local terms energy: -258.186826 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -55.730 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -70.935 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: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -796.036334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.036334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.013188 (E_RNA) where: Base-Base interactions energy: -554.065 where: short stacking energy: -223.978 Base-Backbone interact. energy: -0.656 local terms energy: -242.292200 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -67.537 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -732.089444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.089444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.357145 (E_RNA) where: Base-Base interactions energy: -506.917 where: short stacking energy: -191.942 Base-Backbone interact. energy: -0.076 local terms energy: -225.364261 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -41.841 tors. eta vs tors. theta energy: -56.773 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: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -671.435835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.435835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.815834 (E_RNA) where: Base-Base interactions energy: -471.176 where: short stacking energy: -184.206 Base-Backbone interact. energy: -0.702 local terms energy: -202.937689 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -677.046620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.046620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.520530 (E_RNA) where: Base-Base interactions energy: -477.927 where: short stacking energy: -192.110 Base-Backbone interact. energy: -1.515 local terms energy: -200.078214 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -53.548 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: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -589.952534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.952534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.421112 (E_RNA) where: Base-Base interactions energy: -412.841 where: short stacking energy: -174.554 Base-Backbone interact. energy: 0.357 local terms energy: -186.937382 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 9.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -915.037338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.037338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.612427 (E_RNA) where: Base-Base interactions energy: -630.660 where: short stacking energy: -268.099 Base-Backbone interact. energy: -0.371 local terms energy: -285.751669 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -56.342 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -42.882 tors. eta vs tors. theta energy: -79.185 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -867.615089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.615089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.531817 (E_RNA) where: Base-Base interactions energy: -598.594 where: short stacking energy: -256.777 Base-Backbone interact. energy: -1.546 local terms energy: -269.392248 where: bonds (distance) C4'-P energy: -49.429 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -79.696 Dist. restrs. and SS energy: 1.917 (S_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: 123 Temperature: 1.000000 Total energy: -836.915905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.915905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.415352 (E_RNA) where: Base-Base interactions energy: -598.440 where: short stacking energy: -236.879 Base-Backbone interact. energy: -0.634 local terms energy: -238.340946 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -56.991 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -62.729 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: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -820.626658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.626658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.834522 (E_RNA) where: Base-Base interactions energy: -588.569 where: short stacking energy: -240.429 Base-Backbone interact. energy: -1.518 local terms energy: -231.746838 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -69.425 Dist. restrs. and SS energy: 1.208 (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: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -764.141862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.141862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.469464 (E_RNA) where: Base-Base interactions energy: -518.574 where: short stacking energy: -209.978 Base-Backbone interact. energy: -0.669 local terms energy: -246.226240 where: bonds (distance) C4'-P energy: -54.323 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -52.736 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -59.494 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -769.894127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.894127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.274779 (E_RNA) where: Base-Base interactions energy: -526.792 where: short stacking energy: -216.990 Base-Backbone interact. energy: -0.498 local terms energy: -242.984430 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -63.383 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: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -743.434412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.434412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.072384 (E_RNA) where: Base-Base interactions energy: -532.435 where: short stacking energy: -219.666 Base-Backbone interact. energy: -0.180 local terms energy: -211.457743 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -38.693 tors. eta vs tors. theta energy: -51.512 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: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -714.365736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.365736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.662655 (E_RNA) where: Base-Base interactions energy: -504.657 where: short stacking energy: -199.704 Base-Backbone interact. energy: 0.897 local terms energy: -211.902394 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -604.470604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.470604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.440782 (E_RNA) where: Base-Base interactions energy: -428.056 where: short stacking energy: -166.522 Base-Backbone interact. energy: 8.866 local terms energy: -191.250286 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -588.279439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.279439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.929091 (E_RNA) where: Base-Base interactions energy: -414.723 where: short stacking energy: -154.835 Base-Backbone interact. energy: 0.921 local terms energy: -183.127386 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -32.819 Dist. restrs. and SS energy: 8.650 (S_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: 124 Temperature: 0.900000 Total energy: -883.716421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.716421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.567141 (E_RNA) where: Base-Base interactions energy: -593.872 where: short stacking energy: -257.762 Base-Backbone interact. energy: -0.681 local terms energy: -290.013882 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -57.451 flat angles C4'-P-C4' energy: -57.575 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -83.603 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -898.931369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.931369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.199017 (E_RNA) where: Base-Base interactions energy: -623.421 where: short stacking energy: -267.856 Base-Backbone interact. energy: -0.270 local terms energy: -275.508558 where: bonds (distance) C4'-P energy: -50.344 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -80.250 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: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -835.328992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.328992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.610224 (E_RNA) where: Base-Base interactions energy: -583.973 where: short stacking energy: -240.256 Base-Backbone interact. energy: -0.452 local terms energy: -252.185066 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -67.232 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -810.572196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.572196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.022608 (E_RNA) where: Base-Base interactions energy: -580.913 where: short stacking energy: -229.426 Base-Backbone interact. energy: 1.328 local terms energy: -231.438096 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -51.461 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -66.029 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -785.905589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.905589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.577507 (E_RNA) where: Base-Base interactions energy: -553.706 where: short stacking energy: -225.626 Base-Backbone interact. energy: -1.033 local terms energy: -232.837774 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -63.952 Dist. restrs. and SS energy: 1.672 (S_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: 124 Temperature: 1.150000 Total energy: -747.347154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.347154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.970425 (E_RNA) where: Base-Base interactions energy: -506.010 where: short stacking energy: -196.596 Base-Backbone interact. energy: -1.009 local terms energy: -240.950868 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -54.223 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -51.278 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: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -767.404730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.404730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.072853 (E_RNA) where: Base-Base interactions energy: -540.440 where: short stacking energy: -226.088 Base-Backbone interact. energy: -0.694 local terms energy: -227.939369 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -66.078 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -721.407865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.407865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.457917 (E_RNA) where: Base-Base interactions energy: -507.409 where: short stacking energy: -197.023 Base-Backbone interact. energy: -1.820 local terms energy: -213.228764 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -623.064248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.064248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.729943 (E_RNA) where: Base-Base interactions energy: -429.048 where: short stacking energy: -153.012 Base-Backbone interact. energy: 4.261 local terms energy: -199.943550 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -34.879 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: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -585.615902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.615902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.721811 (E_RNA) where: Base-Base interactions energy: -410.238 where: short stacking energy: -151.003 Base-Backbone interact. energy: -0.958 local terms energy: -179.525564 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 5.106 (S_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: 125 Temperature: 0.900000 Total energy: -869.785674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.785674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.485425 (E_RNA) where: Base-Base interactions energy: -589.234 where: short stacking energy: -258.927 Base-Backbone interact. energy: -0.641 local terms energy: -280.610184 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -62.120 flat angles C4'-P-C4' energy: -57.561 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -74.677 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -904.615526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.615526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.696114 (E_RNA) where: Base-Base interactions energy: -615.981 where: short stacking energy: -258.798 Base-Backbone interact. energy: -0.429 local terms energy: -290.285740 where: bonds (distance) C4'-P energy: -50.726 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -57.788 flat angles P-C4'-P energy: -42.198 tors. eta vs tors. theta energy: -82.457 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -839.222295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.222295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.770283 (E_RNA) where: Base-Base interactions energy: -575.321 where: short stacking energy: -241.354 Base-Backbone interact. energy: -0.646 local terms energy: -265.802850 where: bonds (distance) C4'-P energy: -58.968 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -56.755 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -68.678 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -828.955639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.955639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.604336 (E_RNA) where: Base-Base interactions energy: -575.974 where: short stacking energy: -242.108 Base-Backbone interact. energy: -0.986 local terms energy: -253.068957 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -68.481 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -789.280086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.280086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.653390 (E_RNA) where: Base-Base interactions energy: -542.281 where: short stacking energy: -223.057 Base-Backbone interact. energy: 0.844 local terms energy: -250.216053 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -67.422 Dist. restrs. and SS energy: 2.373 (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: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -746.477433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.477433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.006588 (E_RNA) where: Base-Base interactions energy: -509.935 where: short stacking energy: -217.848 Base-Backbone interact. energy: 1.779 local terms energy: -238.850064 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -55.772 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -63.408 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: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -712.902654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.902654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.495456 (E_RNA) where: Base-Base interactions energy: -492.390 where: short stacking energy: -191.268 Base-Backbone interact. energy: -0.240 local terms energy: -226.408894 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.543 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -692.976898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.976898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.549723 (E_RNA) where: Base-Base interactions energy: -477.501 where: short stacking energy: -175.215 Base-Backbone interact. energy: -1.330 local terms energy: -214.719249 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -53.141 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -622.759551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.759551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.545587 (E_RNA) where: Base-Base interactions energy: -421.452 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.771 local terms energy: -203.322965 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -52.262 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -39.792 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: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -569.899011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.899011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.733718 (E_RNA) where: Base-Base interactions energy: -380.769 where: short stacking energy: -147.786 Base-Backbone interact. energy: 2.662 local terms energy: -198.625798 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 6.835 (S_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: -923.444177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.444177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.206818 (E_RNA) where: Base-Base interactions energy: -630.186 where: short stacking energy: -271.445 Base-Backbone interact. energy: -1.174 local terms energy: -293.846466 where: bonds (distance) C4'-P energy: -53.510 bonds (distance) P-C4' energy: -52.719 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -44.142 tors. eta vs tors. theta energy: -85.696 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -862.589574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.589574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.480053 (E_RNA) where: Base-Base interactions energy: -587.236 where: short stacking energy: -249.186 Base-Backbone interact. energy: -0.338 local terms energy: -275.905986 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -56.581 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -43.852 tors. eta vs tors. theta energy: -66.874 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -839.505306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.505306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.845791 (E_RNA) where: Base-Base interactions energy: -583.436 where: short stacking energy: -245.277 Base-Backbone interact. energy: -1.844 local terms energy: -254.583151 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -77.451 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -820.080328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.080328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.946269 (E_RNA) where: Base-Base interactions energy: -563.051 where: short stacking energy: -238.443 Base-Backbone interact. energy: -0.372 local terms energy: -258.522961 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -59.244 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: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -785.864035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.864035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.212489 (E_RNA) where: Base-Base interactions energy: -556.013 where: short stacking energy: -207.379 Base-Backbone interact. energy: -0.525 local terms energy: -230.674556 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -62.006 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -761.945506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.945506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.583926 (E_RNA) where: Base-Base interactions energy: -526.166 where: short stacking energy: -214.596 Base-Backbone interact. energy: -0.303 local terms energy: -236.115741 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -63.111 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -734.802332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.802332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.330464 (E_RNA) where: Base-Base interactions energy: -524.243 where: short stacking energy: -210.874 Base-Backbone interact. energy: -0.136 local terms energy: -210.951596 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -55.457 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: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -739.787641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.787641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.349020 (E_RNA) where: Base-Base interactions energy: -508.930 where: short stacking energy: -199.681 Base-Backbone interact. energy: 0.910 local terms energy: -232.329361 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -54.551 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: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -635.932765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.932765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.066743 (E_RNA) where: Base-Base interactions energy: -449.738 where: short stacking energy: -175.326 Base-Backbone interact. energy: 0.058 local terms energy: -190.386850 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 4.134 (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: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -590.517616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.517616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.505972 (E_RNA) where: Base-Base interactions energy: -409.315 where: short stacking energy: -161.353 Base-Backbone interact. energy: -1.060 local terms energy: -190.131098 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -55.481 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 9.988 (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: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -903.938123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.938123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.237554 (E_RNA) where: Base-Base interactions energy: -632.006 where: short stacking energy: -265.734 Base-Backbone interact. energy: -1.447 local terms energy: -271.784673 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -44.195 tors. eta vs tors. theta energy: -82.979 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -876.378586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.378586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.975405 (E_RNA) where: Base-Base interactions energy: -600.823 where: short stacking energy: -260.699 Base-Backbone interact. energy: -0.679 local terms energy: -275.473613 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -55.400 flat angles C4'-P-C4' energy: -61.713 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -77.544 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: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -839.257213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.257213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.706815 (E_RNA) where: Base-Base interactions energy: -586.244 where: short stacking energy: -249.389 Base-Backbone interact. energy: 3.466 local terms energy: -257.929003 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -74.482 Dist. restrs. and SS energy: 1.450 (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: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -804.929209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.929209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.100054 (E_RNA) where: Base-Base interactions energy: -564.546 where: short stacking energy: -230.892 Base-Backbone interact. energy: 1.912 local terms energy: -243.466487 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -72.052 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -788.875007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.875007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.829362 (E_RNA) where: Base-Base interactions energy: -559.429 where: short stacking energy: -230.107 Base-Backbone interact. energy: -0.721 local terms energy: -230.679877 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -58.020 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -766.612490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.612490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.825243 (E_RNA) where: Base-Base interactions energy: -535.125 where: short stacking energy: -209.327 Base-Backbone interact. energy: -0.470 local terms energy: -231.230719 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -64.094 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: 127 Temperature: 1.200000 Total energy: -743.268640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.268640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.374373 (E_RNA) where: Base-Base interactions energy: -525.990 where: short stacking energy: -213.535 Base-Backbone interact. energy: 0.174 local terms energy: -218.557873 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -59.504 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -701.452035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.452035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.577213 (E_RNA) where: Base-Base interactions energy: -474.661 where: short stacking energy: -189.794 Base-Backbone interact. energy: -0.591 local terms energy: -227.325158 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -59.079 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -619.119937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.119937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.817791 (E_RNA) where: Base-Base interactions energy: -426.426 where: short stacking energy: -151.657 Base-Backbone interact. energy: -1.730 local terms energy: -194.661741 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -582.596251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.596251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.862996 (E_RNA) where: Base-Base interactions energy: -408.122 where: short stacking energy: -147.645 Base-Backbone interact. energy: -0.518 local terms energy: -179.222710 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -905.248928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.248928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.249545 (E_RNA) where: Base-Base interactions energy: -618.503 where: short stacking energy: -260.217 Base-Backbone interact. energy: -1.442 local terms energy: -287.304600 where: bonds (distance) C4'-P energy: -51.231 bonds (distance) P-C4' energy: -59.467 flat angles C4'-P-C4' energy: -55.082 flat angles P-C4'-P energy: -42.627 tors. eta vs tors. theta energy: -78.897 Dist. restrs. and SS energy: 2.001 (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: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -861.825851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.825851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.990209 (E_RNA) where: Base-Base interactions energy: -594.526 where: short stacking energy: -254.259 Base-Backbone interact. energy: 0.477 local terms energy: -269.941282 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -57.515 flat angles P-C4'-P energy: -46.410 tors. eta vs tors. theta energy: -76.912 Dist. restrs. and SS energy: 2.164 (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: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -843.517602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.517602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.751662 (E_RNA) where: Base-Base interactions energy: -570.430 where: short stacking energy: -239.165 Base-Backbone interact. energy: -0.602 local terms energy: -273.720195 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -56.170 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -79.128 Dist. restrs. and SS energy: 1.234 (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: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -813.313771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.313771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.206307 (E_RNA) where: Base-Base interactions energy: -566.217 where: short stacking energy: -207.675 Base-Backbone interact. energy: 0.151 local terms energy: -249.140430 where: bonds (distance) C4'-P energy: -51.242 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -60.763 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: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -810.529199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.529199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.334429 (E_RNA) where: Base-Base interactions energy: -569.204 where: short stacking energy: -244.991 Base-Backbone interact. energy: -0.485 local terms energy: -241.645267 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -65.655 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: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -790.719608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.719608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.906174 (E_RNA) where: Base-Base interactions energy: -550.607 where: short stacking energy: -217.478 Base-Backbone interact. energy: -1.254 local terms energy: -240.045761 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -61.228 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: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -742.520423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.520423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.174468 (E_RNA) where: Base-Base interactions energy: -517.970 where: short stacking energy: -214.296 Base-Backbone interact. energy: -1.466 local terms energy: -224.738904 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -61.450 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -718.491266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.491266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.215432 (E_RNA) where: Base-Base interactions energy: -493.093 where: short stacking energy: -196.037 Base-Backbone interact. energy: -2.274 local terms energy: -223.848042 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -60.295 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -605.257159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.257159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.392557 (E_RNA) where: Base-Base interactions energy: -427.703 where: short stacking energy: -164.542 Base-Backbone interact. energy: -1.748 local terms energy: -183.169997 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -616.524376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.524376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.597719 (E_RNA) where: Base-Base interactions energy: -424.489 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.267 local terms energy: -193.841051 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 2.073 (S_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: 129 Temperature: 0.900000 Total energy: -912.539360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.539360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.050003 (E_RNA) where: Base-Base interactions energy: -637.405 where: short stacking energy: -267.762 Base-Backbone interact. energy: -1.240 local terms energy: -276.884074 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -53.227 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -83.347 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -860.825140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.825140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.030393 (E_RNA) where: Base-Base interactions energy: -585.440 where: short stacking energy: -245.017 Base-Backbone interact. energy: 1.753 local terms energy: -278.343913 where: bonds (distance) C4'-P energy: -55.009 bonds (distance) P-C4' energy: -54.285 flat angles C4'-P-C4' energy: -60.220 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -73.592 Dist. restrs. and SS energy: 1.205 (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: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -858.007075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.007075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.439173 (E_RNA) where: Base-Base interactions energy: -587.022 where: short stacking energy: -251.386 Base-Backbone interact. energy: -0.534 local terms energy: -270.883117 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -55.959 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -77.463 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -838.547269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.547269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.330090 (E_RNA) where: Base-Base interactions energy: -581.482 where: short stacking energy: -238.515 Base-Backbone interact. energy: -0.490 local terms energy: -257.357387 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -55.285 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -45.529 tors. eta vs tors. theta energy: -64.395 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: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -785.059769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.059769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.714441 (E_RNA) where: Base-Base interactions energy: -536.566 where: short stacking energy: -220.816 Base-Backbone interact. energy: -1.470 local terms energy: -251.033302 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -58.170 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -59.031 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.354 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -758.796223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.796223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.285451 (E_RNA) where: Base-Base interactions energy: -522.719 where: short stacking energy: -210.152 Base-Backbone interact. energy: -0.973 local terms energy: -235.593860 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -58.765 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: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -753.168342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.168342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.261911 (E_RNA) where: Base-Base interactions energy: -518.587 where: short stacking energy: -217.370 Base-Backbone interact. energy: -1.019 local terms energy: -234.656026 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -58.953 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: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -753.475818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.475818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.512142 (E_RNA) where: Base-Base interactions energy: -512.842 where: short stacking energy: -216.415 Base-Backbone interact. energy: -1.609 local terms energy: -240.060367 where: bonds (distance) C4'-P energy: -55.375 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -58.203 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -56.155 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: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -629.657315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.657315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.043919 (E_RNA) where: Base-Base interactions energy: -428.460 where: short stacking energy: -169.931 Base-Backbone interact. energy: 0.700 local terms energy: -212.283689 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -56.596 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 10.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -632.395919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.395919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.153770 (E_RNA) where: Base-Base interactions energy: -459.114 where: short stacking energy: -174.656 Base-Backbone interact. energy: -0.088 local terms energy: -178.951459 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 5.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -905.009920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.009920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.717545 (E_RNA) where: Base-Base interactions energy: -623.993 where: short stacking energy: -273.178 Base-Backbone interact. energy: -0.332 local terms energy: -281.724102 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -56.332 flat angles P-C4'-P energy: -44.063 tors. eta vs tors. theta energy: -82.296 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -854.865221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.865221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.793007 (E_RNA) where: Base-Base interactions energy: -585.017 where: short stacking energy: -251.036 Base-Backbone interact. energy: -0.062 local terms energy: -270.713681 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -72.459 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -836.154468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.154468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.542585 (E_RNA) where: Base-Base interactions energy: -584.595 where: short stacking energy: -231.903 Base-Backbone interact. energy: -0.660 local terms energy: -251.287960 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -66.513 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -825.906116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.906116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.220104 (E_RNA) where: Base-Base interactions energy: -574.338 where: short stacking energy: -228.732 Base-Backbone interact. energy: -0.678 local terms energy: -251.204444 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -66.925 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -792.135677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.135677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.110712 (E_RNA) where: Base-Base interactions energy: -554.208 where: short stacking energy: -235.176 Base-Backbone interact. energy: -0.135 local terms energy: -239.767714 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -68.205 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -777.299185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.299185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.656501 (E_RNA) where: Base-Base interactions energy: -553.797 where: short stacking energy: -217.722 Base-Backbone interact. energy: 0.873 local terms energy: -224.732615 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -64.369 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: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -746.948174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.948174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.053507 (E_RNA) where: Base-Base interactions energy: -510.617 where: short stacking energy: -214.044 Base-Backbone interact. energy: 4.176 local terms energy: -241.612347 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -53.648 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -730.046434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.046434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.775268 (E_RNA) where: Base-Base interactions energy: -498.651 where: short stacking energy: -204.619 Base-Backbone interact. energy: -0.376 local terms energy: -231.748675 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -66.297 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -619.652984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.652984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.448687 (E_RNA) where: Base-Base interactions energy: -442.243 where: short stacking energy: -177.297 Base-Backbone interact. energy: 0.784 local terms energy: -181.989301 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -597.391949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.391949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.500882 (E_RNA) where: Base-Base interactions energy: -422.086 where: short stacking energy: -168.128 Base-Backbone interact. energy: 1.014 local terms energy: -180.429090 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -922.165322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.165322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.552071 (E_RNA) where: Base-Base interactions energy: -645.308 where: short stacking energy: -272.383 Base-Backbone interact. energy: -0.764 local terms energy: -278.050136 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -84.221 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -854.039646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.039646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.047742 (E_RNA) where: Base-Base interactions energy: -583.118 where: short stacking energy: -242.026 Base-Backbone interact. energy: -0.657 local terms energy: -271.345629 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -44.812 tors. eta vs tors. theta energy: -77.610 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -845.235124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.235124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.851760 (E_RNA) where: Base-Base interactions energy: -569.786 where: short stacking energy: -239.221 Base-Backbone interact. energy: -0.099 local terms energy: -275.966617 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -54.794 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -42.845 tors. eta vs tors. theta energy: -71.177 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: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -802.734769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.734769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.757274 (E_RNA) where: Base-Base interactions energy: -549.820 where: short stacking energy: -227.102 Base-Backbone interact. energy: -1.688 local terms energy: -252.295326 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -68.762 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -792.776614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.776614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.443965 (E_RNA) where: Base-Base interactions energy: -553.090 where: short stacking energy: -217.057 Base-Backbone interact. energy: -0.033 local terms energy: -240.321024 where: bonds (distance) C4'-P energy: -54.155 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -60.265 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: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -758.845966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.845966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.504121 (E_RNA) where: Base-Base interactions energy: -546.192 where: short stacking energy: -191.694 Base-Backbone interact. energy: -2.003 local terms energy: -212.309662 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 1.658 (S_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: 131 Temperature: 1.200000 Total energy: -731.654573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.654573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.513053 (E_RNA) where: Base-Base interactions energy: -509.202 where: short stacking energy: -206.974 Base-Backbone interact. energy: 1.737 local terms energy: -225.047420 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -67.608 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -695.395401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.395401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.066886 (E_RNA) where: Base-Base interactions energy: -491.664 where: short stacking energy: -189.220 Base-Backbone interact. energy: 0.746 local terms energy: -205.149128 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -51.104 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: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -601.574896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.574896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.564352 (E_RNA) where: Base-Base interactions energy: -425.830 where: short stacking energy: -161.108 Base-Backbone interact. energy: 1.072 local terms energy: -183.806840 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 6.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -577.001400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.001400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.377759 (E_RNA) where: Base-Base interactions energy: -381.958 where: short stacking energy: -128.475 Base-Backbone interact. energy: -0.580 local terms energy: -200.839211 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 6.376 (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: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -904.036082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.036082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.846478 (E_RNA) where: Base-Base interactions energy: -631.998 where: short stacking energy: -266.703 Base-Backbone interact. energy: -0.370 local terms energy: -272.477530 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -59.212 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -85.984 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -854.640416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.640416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.153346 (E_RNA) where: Base-Base interactions energy: -594.216 where: short stacking energy: -247.839 Base-Backbone interact. energy: -0.545 local terms energy: -260.392623 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -61.753 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -65.177 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -822.043960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.043960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.815497 (E_RNA) where: Base-Base interactions energy: -556.887 where: short stacking energy: -224.834 Base-Backbone interact. energy: -0.898 local terms energy: -265.029974 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -55.117 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -69.145 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -827.401391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.401391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.027103 (E_RNA) where: Base-Base interactions energy: -568.237 where: short stacking energy: -237.392 Base-Backbone interact. energy: -0.195 local terms energy: -259.594264 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -51.919 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -76.054 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: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -787.364741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.364741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.667315 (E_RNA) where: Base-Base interactions energy: -548.903 where: short stacking energy: -226.136 Base-Backbone interact. energy: -0.970 local terms energy: -238.794181 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -67.209 Dist. restrs. and SS energy: 1.303 (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: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -761.456941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.456941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.894740 (E_RNA) where: Base-Base interactions energy: -537.444 where: short stacking energy: -210.296 Base-Backbone interact. energy: -0.572 local terms energy: -223.879349 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -57.414 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -54.225 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -733.006277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.006277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.484722 (E_RNA) where: Base-Base interactions energy: -486.560 where: short stacking energy: -193.356 Base-Backbone interact. energy: -0.431 local terms energy: -246.492926 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -57.252 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: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -722.529095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.529095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.165722 (E_RNA) where: Base-Base interactions energy: -525.058 where: short stacking energy: -200.903 Base-Backbone interact. energy: -1.076 local terms energy: -197.031405 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -614.158926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.158926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.438813 (E_RNA) where: Base-Base interactions energy: -436.585 where: short stacking energy: -170.832 Base-Backbone interact. energy: -0.629 local terms energy: -180.225205 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 3.280 (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: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -611.248970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.248970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.223674 (E_RNA) where: Base-Base interactions energy: -414.189 where: short stacking energy: -163.847 Base-Backbone interact. energy: 1.966 local terms energy: -205.001376 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 5.975 (S_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: 133 Temperature: 0.900000 Total energy: -912.624451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.624451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.368327 (E_RNA) where: Base-Base interactions energy: -638.301 where: short stacking energy: -269.485 Base-Backbone interact. energy: -0.766 local terms energy: -277.044504 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -80.719 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -856.934526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.934526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.387825 (E_RNA) where: Base-Base interactions energy: -587.145 where: short stacking energy: -248.519 Base-Backbone interact. energy: 2.813 local terms energy: -273.055874 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -57.812 flat angles P-C4'-P energy: -47.216 tors. eta vs tors. theta energy: -76.189 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: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -853.292882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.292882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.033020 (E_RNA) where: Base-Base interactions energy: -575.651 where: short stacking energy: -245.600 Base-Backbone interact. energy: -0.240 local terms energy: -278.142637 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -59.950 flat angles P-C4'-P energy: -44.408 tors. eta vs tors. theta energy: -71.343 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: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -807.307290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.307290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.791580 (E_RNA) where: Base-Base interactions energy: -561.927 where: short stacking energy: -235.706 Base-Backbone interact. energy: -1.118 local terms energy: -244.782284 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -74.937 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -808.855861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.855861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.509060 (E_RNA) where: Base-Base interactions energy: -561.910 where: short stacking energy: -232.446 Base-Backbone interact. energy: -1.912 local terms energy: -245.687068 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -51.757 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -68.289 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: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -777.258766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.258766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.167875 (E_RNA) where: Base-Base interactions energy: -538.691 where: short stacking energy: -220.068 Base-Backbone interact. energy: -0.530 local terms energy: -238.946982 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -55.825 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -63.021 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: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -739.152765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.152765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.399433 (E_RNA) where: Base-Base interactions energy: -517.958 where: short stacking energy: -205.747 Base-Backbone interact. energy: -2.012 local terms energy: -220.429570 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -705.283562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.283562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.055838 (E_RNA) where: Base-Base interactions energy: -477.610 where: short stacking energy: -196.194 Base-Backbone interact. energy: 0.300 local terms energy: -229.746071 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -55.127 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -627.878099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.878099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.517538 (E_RNA) where: Base-Base interactions energy: -428.640 where: short stacking energy: -184.626 Base-Backbone interact. energy: 0.729 local terms energy: -205.978349 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -45.085 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -624.923318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.923318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.716621 (E_RNA) where: Base-Base interactions energy: -435.476 where: short stacking energy: -153.098 Base-Backbone interact. energy: -1.132 local terms energy: -190.108745 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -883.681090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.681090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.715935 (E_RNA) where: Base-Base interactions energy: -611.517 where: short stacking energy: -262.076 Base-Backbone interact. energy: -0.800 local terms energy: -272.398725 where: bonds (distance) C4'-P energy: -52.539 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -57.751 flat angles P-C4'-P energy: -40.309 tors. eta vs tors. theta energy: -75.921 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: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -887.681355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.681355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.038836 (E_RNA) where: Base-Base interactions energy: -615.212 where: short stacking energy: -252.272 Base-Backbone interact. energy: 0.407 local terms energy: -273.233688 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -57.903 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -79.936 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: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -846.995364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.995364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.385261 (E_RNA) where: Base-Base interactions energy: -582.710 where: short stacking energy: -243.059 Base-Backbone interact. energy: -1.546 local terms energy: -263.129085 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -75.291 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: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -828.202801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.202801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.183822 (E_RNA) where: Base-Base interactions energy: -577.675 where: short stacking energy: -237.919 Base-Backbone interact. energy: -1.408 local terms energy: -250.422455 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -67.570 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -810.324866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.324866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.557997 (E_RNA) where: Base-Base interactions energy: -569.649 where: short stacking energy: -230.191 Base-Backbone interact. energy: -0.506 local terms energy: -240.402853 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -39.692 tors. eta vs tors. theta energy: -63.590 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -790.381034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.381034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.552538 (E_RNA) where: Base-Base interactions energy: -549.591 where: short stacking energy: -228.281 Base-Backbone interact. energy: 0.767 local terms energy: -242.728619 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -63.963 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -723.581801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.581801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.268843 (E_RNA) where: Base-Base interactions energy: -508.317 where: short stacking energy: -208.806 Base-Backbone interact. energy: -0.873 local terms energy: -215.078666 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.763 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: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -716.333649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.333649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.812716 (E_RNA) where: Base-Base interactions energy: -491.984 where: short stacking energy: -196.936 Base-Backbone interact. energy: 0.160 local terms energy: -224.989513 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -58.482 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -642.386368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.386368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.812601 (E_RNA) where: Base-Base interactions energy: -432.564 where: short stacking energy: -163.767 Base-Backbone interact. energy: 0.102 local terms energy: -213.350917 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -39.607 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: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -605.774328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.774328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.387178 (E_RNA) where: Base-Base interactions energy: -427.097 where: short stacking energy: -172.469 Base-Backbone interact. energy: 2.718 local terms energy: -189.098892 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 7.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -882.039692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.039692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.544559 (E_RNA) where: Base-Base interactions energy: -597.748 where: short stacking energy: -261.313 Base-Backbone interact. energy: -0.851 local terms energy: -283.945498 where: bonds (distance) C4'-P energy: -52.140 bonds (distance) P-C4' energy: -59.642 flat angles C4'-P-C4' energy: -54.516 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -78.382 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -893.733685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.733685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.614126 (E_RNA) where: Base-Base interactions energy: -615.107 where: short stacking energy: -259.265 Base-Backbone interact. energy: -1.104 local terms energy: -278.403131 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -58.131 flat angles P-C4'-P energy: -41.790 tors. eta vs tors. theta energy: -79.779 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -844.585142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.585142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.936131 (E_RNA) where: Base-Base interactions energy: -576.244 where: short stacking energy: -245.551 Base-Backbone interact. energy: -1.265 local terms energy: -268.427600 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -77.964 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: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -801.484244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.484244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.431721 (E_RNA) where: Base-Base interactions energy: -557.328 where: short stacking energy: -208.552 Base-Backbone interact. energy: -0.567 local terms energy: -244.536855 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -53.524 flat angles C4'-P-C4' energy: -56.746 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -59.921 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: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -792.180106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.180106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.224332 (E_RNA) where: Base-Base interactions energy: -544.135 where: short stacking energy: -215.566 Base-Backbone interact. energy: 0.334 local terms energy: -249.424062 where: bonds (distance) C4'-P energy: -51.489 bonds (distance) P-C4' energy: -53.077 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -61.114 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -762.232269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.232269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.251910 (E_RNA) where: Base-Base interactions energy: -535.727 where: short stacking energy: -208.889 Base-Backbone interact. energy: -1.622 local terms energy: -225.902752 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -57.584 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -723.739979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.739979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.593952 (E_RNA) where: Base-Base interactions energy: -506.094 where: short stacking energy: -193.421 Base-Backbone interact. energy: 0.614 local terms energy: -219.113274 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -659.631811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.631811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.419445 (E_RNA) where: Base-Base interactions energy: -456.166 where: short stacking energy: -183.041 Base-Backbone interact. energy: -0.186 local terms energy: -206.067546 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -669.434940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.434940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.774810 (E_RNA) where: Base-Base interactions energy: -473.564 where: short stacking energy: -187.885 Base-Backbone interact. energy: 2.524 local terms energy: -199.734670 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 1.340 (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: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -600.029071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.029071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.012335 (E_RNA) where: Base-Base interactions energy: -422.545 where: short stacking energy: -161.017 Base-Backbone interact. energy: -1.678 local terms energy: -182.789358 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 6.983 (S_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: 136 Temperature: 0.900000 Total energy: -890.265513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.265513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.787989 (E_RNA) where: Base-Base interactions energy: -602.106 where: short stacking energy: -265.562 Base-Backbone interact. energy: -0.653 local terms energy: -288.029262 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -57.590 flat angles P-C4'-P energy: -44.585 tors. eta vs tors. theta energy: -82.226 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -888.341300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.341300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.232378 (E_RNA) where: Base-Base interactions energy: -612.999 where: short stacking energy: -265.289 Base-Backbone interact. energy: -0.585 local terms energy: -275.648936 where: bonds (distance) C4'-P energy: -54.316 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -81.658 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -866.212946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.212946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.100044 (E_RNA) where: Base-Base interactions energy: -592.918 where: short stacking energy: -248.852 Base-Backbone interact. energy: -1.118 local terms energy: -273.063275 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -60.074 flat angles P-C4'-P energy: -42.384 tors. eta vs tors. theta energy: -74.479 Dist. restrs. and SS energy: 0.887 (S_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: 136 Temperature: 1.050000 Total energy: -798.065192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.065192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.152249 (E_RNA) where: Base-Base interactions energy: -545.819 where: short stacking energy: -216.727 Base-Backbone interact. energy: -0.879 local terms energy: -252.453571 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -54.028 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -69.929 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -784.769970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.769970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.564629 (E_RNA) where: Base-Base interactions energy: -542.353 where: short stacking energy: -205.048 Base-Backbone interact. energy: -0.034 local terms energy: -243.178006 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -61.682 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -770.058750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.058750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.064417 (E_RNA) where: Base-Base interactions energy: -539.299 where: short stacking energy: -207.957 Base-Backbone interact. energy: -1.524 local terms energy: -230.241925 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -58.921 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -676.054174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.054174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.794668 (E_RNA) where: Base-Base interactions energy: -479.191 where: short stacking energy: -184.306 Base-Backbone interact. energy: -2.080 local terms energy: -196.523551 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -47.817 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: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -693.575390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.575390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.259672 (E_RNA) where: Base-Base interactions energy: -491.707 where: short stacking energy: -201.184 Base-Backbone interact. energy: -1.291 local terms energy: -201.261812 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -49.652 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: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -653.493222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.493222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.926370 (E_RNA) where: Base-Base interactions energy: -465.685 where: short stacking energy: -174.227 Base-Backbone interact. energy: 3.456 local terms energy: -192.696855 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 1.433 (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: 136 Temperature: 1.350000 Total energy: -611.511280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.511280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.091814 (E_RNA) where: Base-Base interactions energy: -421.391 where: short stacking energy: -149.053 Base-Backbone interact. energy: -0.803 local terms energy: -195.937261 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -880.748072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.748072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.365995 (E_RNA) where: Base-Base interactions energy: -615.365 where: short stacking energy: -264.425 Base-Backbone interact. energy: -0.130 local terms energy: -266.870502 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -74.251 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -884.621663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.621663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.065719 (E_RNA) where: Base-Base interactions energy: -598.296 where: short stacking energy: -258.247 Base-Backbone interact. energy: -0.722 local terms energy: -286.047705 where: bonds (distance) C4'-P energy: -56.048 bonds (distance) P-C4' energy: -51.221 flat angles C4'-P-C4' energy: -60.217 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -84.287 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -874.130692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.130692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.015586 (E_RNA) where: Base-Base interactions energy: -602.144 where: short stacking energy: -261.822 Base-Backbone interact. energy: -1.299 local terms energy: -273.572471 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -56.246 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -82.194 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: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -822.219490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.219490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.703576 (E_RNA) where: Base-Base interactions energy: -570.677 where: short stacking energy: -231.376 Base-Backbone interact. energy: -0.934 local terms energy: -251.092689 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -52.104 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -73.221 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: 137 Temperature: 1.100000 Total energy: -787.612548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.612548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.838544 (E_RNA) where: Base-Base interactions energy: -552.509 where: short stacking energy: -216.116 Base-Backbone interact. energy: -1.635 local terms energy: -234.695140 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -65.218 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -755.261838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.261838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.926716 (E_RNA) where: Base-Base interactions energy: -523.165 where: short stacking energy: -205.921 Base-Backbone interact. energy: 0.073 local terms energy: -232.834741 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -56.139 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -690.839862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.839862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.452693 (E_RNA) where: Base-Base interactions energy: -472.552 where: short stacking energy: -183.159 Base-Backbone interact. energy: -2.426 local terms energy: -217.474785 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 1.613 (S_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: 137 Temperature: 1.250000 Total energy: -708.562424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.562424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.470184 (E_RNA) where: Base-Base interactions energy: -492.814 where: short stacking energy: -192.183 Base-Backbone interact. energy: -0.850 local terms energy: -215.805995 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -664.529014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.529014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.946190 (E_RNA) where: Base-Base interactions energy: -484.545 where: short stacking energy: -183.652 Base-Backbone interact. energy: -0.218 local terms energy: -184.183825 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -626.178242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.178242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.747991 (E_RNA) where: Base-Base interactions energy: -439.175 where: short stacking energy: -183.915 Base-Backbone interact. energy: -0.344 local terms energy: -201.933290 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -53.235 Dist. restrs. and SS energy: 12.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.705 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -891.383325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.383325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.858316 (E_RNA) where: Base-Base interactions energy: -612.743 where: short stacking energy: -263.733 Base-Backbone interact. energy: -0.515 local terms energy: -278.600716 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -60.662 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -79.362 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -865.740904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.740904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.426649 (E_RNA) where: Base-Base interactions energy: -603.430 where: short stacking energy: -256.531 Base-Backbone interact. energy: -1.248 local terms energy: -263.748101 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -62.170 flat angles P-C4'-P energy: -44.148 tors. eta vs tors. theta energy: -71.360 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -884.415690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.415690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.966772 (E_RNA) where: Base-Base interactions energy: -611.281 where: short stacking energy: -252.930 Base-Backbone interact. energy: -0.596 local terms energy: -274.090109 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -58.706 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -77.138 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: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -833.150881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.150881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.839313 (E_RNA) where: Base-Base interactions energy: -582.055 where: short stacking energy: -233.166 Base-Backbone interact. energy: 0.181 local terms energy: -251.965942 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -39.017 tors. eta vs tors. theta energy: -69.921 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -793.677817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.677817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.653849 (E_RNA) where: Base-Base interactions energy: -565.331 where: short stacking energy: -230.374 Base-Backbone interact. energy: -0.731 local terms energy: -228.591965 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -63.572 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: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -771.140866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.140866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.106447 (E_RNA) where: Base-Base interactions energy: -529.098 where: short stacking energy: -229.168 Base-Backbone interact. energy: -1.728 local terms energy: -241.281296 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -54.213 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -65.664 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: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -728.450664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.450664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.775281 (E_RNA) where: Base-Base interactions energy: -500.775 where: short stacking energy: -202.764 Base-Backbone interact. energy: -2.330 local terms energy: -226.669900 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -53.511 Dist. restrs. and SS energy: 1.325 (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: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -667.093877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.093877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.003448 (E_RNA) where: Base-Base interactions energy: -457.336 where: short stacking energy: -191.797 Base-Backbone interact. energy: 0.766 local terms energy: -216.433654 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -647.540882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.540882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.083003 (E_RNA) where: Base-Base interactions energy: -470.122 where: short stacking energy: -184.123 Base-Backbone interact. energy: 0.764 local terms energy: -179.725013 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -580.208277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.208277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.182145 (E_RNA) where: Base-Base interactions energy: -415.555 where: short stacking energy: -148.811 Base-Backbone interact. energy: -2.366 local terms energy: -166.666290 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -877.482522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.482522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.666022 (E_RNA) where: Base-Base interactions energy: -601.416 where: short stacking energy: -255.815 Base-Backbone interact. energy: 0.313 local terms energy: -276.562920 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -66.294 flat angles P-C4'-P energy: -41.023 tors. eta vs tors. theta energy: -74.903 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: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -869.366649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.366649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.827503 (E_RNA) where: Base-Base interactions energy: -607.767 where: short stacking energy: -249.291 Base-Backbone interact. energy: -0.978 local terms energy: -262.082285 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -59.296 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -68.385 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -860.553009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.553009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.871293 (E_RNA) where: Base-Base interactions energy: -590.982 where: short stacking energy: -236.968 Base-Backbone interact. energy: -0.772 local terms energy: -270.274067 where: bonds (distance) C4'-P energy: -55.901 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -55.108 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -75.551 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -835.401357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.401357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.284073 (E_RNA) where: Base-Base interactions energy: -571.708 where: short stacking energy: -242.581 Base-Backbone interact. energy: -0.919 local terms energy: -264.657064 where: bonds (distance) C4'-P energy: -52.775 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -77.131 Dist. restrs. and SS energy: 1.883 (S_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: 139 Temperature: 1.100000 Total energy: -797.036028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.036028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.620725 (E_RNA) where: Base-Base interactions energy: -555.256 where: short stacking energy: -230.009 Base-Backbone interact. energy: -0.897 local terms energy: -242.467689 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -65.777 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -740.780340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.780340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.570682 (E_RNA) where: Base-Base interactions energy: -506.273 where: short stacking energy: -209.581 Base-Backbone interact. energy: -1.160 local terms energy: -234.138076 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -40.541 tors. eta vs tors. theta energy: -54.137 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -750.640604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.640604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.049192 (E_RNA) where: Base-Base interactions energy: -528.174 where: short stacking energy: -205.112 Base-Backbone interact. energy: -0.331 local terms energy: -223.543339 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -61.975 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -696.144950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.144950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.939435 (E_RNA) where: Base-Base interactions energy: -474.515 where: short stacking energy: -192.930 Base-Backbone interact. energy: -0.162 local terms energy: -223.262426 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 1.794 (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: 139 Temperature: 1.300000 Total energy: -657.141254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.141254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.905626 (E_RNA) where: Base-Base interactions energy: -461.457 where: short stacking energy: -165.135 Base-Backbone interact. energy: 0.643 local terms energy: -198.090913 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -44.177 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: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -576.778362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.778362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.562880 (E_RNA) where: Base-Base interactions energy: -415.161 where: short stacking energy: -153.500 Base-Backbone interact. energy: -0.141 local terms energy: -174.196721 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 11.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -896.038874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.038874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.222730 (E_RNA) where: Base-Base interactions energy: -616.825 where: short stacking energy: -245.951 Base-Backbone interact. energy: -0.651 local terms energy: -279.746694 where: bonds (distance) C4'-P energy: -54.768 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -59.199 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -70.505 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -873.950573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.950573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.225089 (E_RNA) where: Base-Base interactions energy: -603.753 where: short stacking energy: -252.394 Base-Backbone interact. energy: -0.931 local terms energy: -270.540383 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -53.610 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -42.733 tors. eta vs tors. theta energy: -76.820 Dist. restrs. and SS energy: 1.275 (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: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -831.182580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.182580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.113067 (E_RNA) where: Base-Base interactions energy: -573.975 where: short stacking energy: -225.719 Base-Backbone interact. energy: -0.280 local terms energy: -258.858076 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -57.849 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -68.328 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -865.716604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.716604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.482874 (E_RNA) where: Base-Base interactions energy: -595.369 where: short stacking energy: -248.521 Base-Backbone interact. energy: -0.739 local terms energy: -272.509119 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -57.359 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -78.334 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -753.321626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.321626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.098435 (E_RNA) where: Base-Base interactions energy: -518.387 where: short stacking energy: -209.829 Base-Backbone interact. energy: 0.300 local terms energy: -236.011463 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -39.419 tors. eta vs tors. theta energy: -52.612 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: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -776.815935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.815935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.534178 (E_RNA) where: Base-Base interactions energy: -551.997 where: short stacking energy: -203.555 Base-Backbone interact. energy: -0.566 local terms energy: -224.970763 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -54.292 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: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -717.835758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.835758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.143387 (E_RNA) where: Base-Base interactions energy: -493.173 where: short stacking energy: -193.372 Base-Backbone interact. energy: -1.108 local terms energy: -223.863130 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -54.539 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -723.858269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.858269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.632104 (E_RNA) where: Base-Base interactions energy: -499.897 where: short stacking energy: -190.263 Base-Backbone interact. energy: 0.601 local terms energy: -225.336842 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -57.944 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -673.563304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.563304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.790130 (E_RNA) where: Base-Base interactions energy: -473.463 where: short stacking energy: -183.184 Base-Backbone interact. energy: -1.374 local terms energy: -199.953081 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -56.081 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -40.444 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: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -580.060323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.060323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.567034 (E_RNA) where: Base-Base interactions energy: -391.722 where: short stacking energy: -152.705 Base-Backbone interact. energy: -1.034 local terms energy: -195.105605 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 7.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -887.356555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.356555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.016588 (E_RNA) where: Base-Base interactions energy: -602.615 where: short stacking energy: -253.435 Base-Backbone interact. energy: -0.668 local terms energy: -284.732857 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -60.306 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -77.811 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: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -858.290743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.290743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.479071 (E_RNA) where: Base-Base interactions energy: -593.649 where: short stacking energy: -243.859 Base-Backbone interact. energy: -1.487 local terms energy: -265.343638 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -54.685 flat angles C4'-P-C4' energy: -57.672 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -72.151 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -866.282114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.282114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.418336 (E_RNA) where: Base-Base interactions energy: -584.625 where: short stacking energy: -239.839 Base-Backbone interact. energy: -0.457 local terms energy: -282.336433 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -57.810 flat angles P-C4'-P energy: -42.422 tors. eta vs tors. theta energy: -76.401 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -884.196783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.196783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.618715 (E_RNA) where: Base-Base interactions energy: -594.058 where: short stacking energy: -257.115 Base-Backbone interact. energy: -0.214 local terms energy: -291.346551 where: bonds (distance) C4'-P energy: -52.475 bonds (distance) P-C4' energy: -55.908 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -43.493 tors. eta vs tors. theta energy: -82.824 Dist. restrs. and SS energy: 1.422 (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: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -767.378736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.378736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.209188 (E_RNA) where: Base-Base interactions energy: -517.052 where: short stacking energy: -204.165 Base-Backbone interact. energy: -1.282 local terms energy: -249.875945 where: bonds (distance) C4'-P energy: -56.926 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -723.230181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.230181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.577336 (E_RNA) where: Base-Base interactions energy: -502.707 where: short stacking energy: -204.363 Base-Backbone interact. energy: -0.252 local terms energy: -220.618108 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -53.189 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: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -745.228634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.228634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.893136 (E_RNA) where: Base-Base interactions energy: -524.352 where: short stacking energy: -195.752 Base-Backbone interact. energy: -0.781 local terms energy: -220.760531 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -56.376 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -53.692 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -773.095906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.095906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.085858 (E_RNA) where: Base-Base interactions energy: -538.554 where: short stacking energy: -213.799 Base-Backbone interact. energy: -1.130 local terms energy: -234.402011 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -65.038 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -654.178074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.178074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.669626 (E_RNA) where: Base-Base interactions energy: -468.815 where: short stacking energy: -171.629 Base-Backbone interact. energy: 2.886 local terms energy: -190.741455 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: 2.492 (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: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -573.048061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.048061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.639118 (E_RNA) where: Base-Base interactions energy: -406.584 where: short stacking energy: -160.525 Base-Backbone interact. energy: -0.538 local terms energy: -175.517609 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 9.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -906.269503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.269503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.373773 (E_RNA) where: Base-Base interactions energy: -616.443 where: short stacking energy: -266.312 Base-Backbone interact. energy: -0.310 local terms energy: -290.620298 where: bonds (distance) C4'-P energy: -54.359 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -60.023 flat angles P-C4'-P energy: -45.564 tors. eta vs tors. theta energy: -78.322 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -895.512667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.512667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.961698 (E_RNA) where: Base-Base interactions energy: -631.633 where: short stacking energy: -269.674 Base-Backbone interact. energy: -0.341 local terms energy: -264.987758 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -54.447 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -82.720 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -874.953142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.953142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.175713 (E_RNA) where: Base-Base interactions energy: -601.050 where: short stacking energy: -256.692 Base-Backbone interact. energy: -0.485 local terms energy: -275.640425 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -39.768 tors. eta vs tors. theta energy: -82.590 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -809.701688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.701688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.042314 (E_RNA) where: Base-Base interactions energy: -574.093 where: short stacking energy: -249.163 Base-Backbone interact. energy: -0.449 local terms energy: -235.500914 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -73.718 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -764.644628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.644628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.997627 (E_RNA) where: Base-Base interactions energy: -535.899 where: short stacking energy: -211.424 Base-Backbone interact. energy: -1.408 local terms energy: -228.690912 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -54.639 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -738.842888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.842888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.286928 (E_RNA) where: Base-Base interactions energy: -506.179 where: short stacking energy: -204.047 Base-Backbone interact. energy: -0.660 local terms energy: -233.447558 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -63.022 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -756.999278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.999278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.524755 (E_RNA) where: Base-Base interactions energy: -518.742 where: short stacking energy: -219.132 Base-Backbone interact. energy: 1.479 local terms energy: -240.261678 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -62.361 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: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -714.210942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.210942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.337218 (E_RNA) where: Base-Base interactions energy: -510.127 where: short stacking energy: -202.487 Base-Backbone interact. energy: -1.127 local terms energy: -204.083184 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -53.153 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -630.161861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.161861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.899886 (E_RNA) where: Base-Base interactions energy: -429.271 where: short stacking energy: -155.122 Base-Backbone interact. energy: 1.288 local terms energy: -203.917375 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -605.982131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.982131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.901171 (E_RNA) where: Base-Base interactions energy: -422.436 where: short stacking energy: -170.907 Base-Backbone interact. energy: -1.271 local terms energy: -191.194160 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 8.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -895.458593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.458593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.497327 (E_RNA) where: Base-Base interactions energy: -604.170 where: short stacking energy: -262.108 Base-Backbone interact. energy: -0.026 local terms energy: -292.301080 where: bonds (distance) C4'-P energy: -50.718 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -63.662 flat angles P-C4'-P energy: -43.686 tors. eta vs tors. theta energy: -82.261 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: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -895.434545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.434545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.168383 (E_RNA) where: Base-Base interactions energy: -617.212 where: short stacking energy: -255.828 Base-Backbone interact. energy: -1.245 local terms energy: -278.998001 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -53.619 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -47.424 tors. eta vs tors. theta energy: -77.087 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -854.640392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.640392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.012446 (E_RNA) where: Base-Base interactions energy: -595.478 where: short stacking energy: -248.462 Base-Backbone interact. energy: -1.087 local terms energy: -259.447351 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -76.343 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: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -806.480170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.480170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.439327 (E_RNA) where: Base-Base interactions energy: -561.544 where: short stacking energy: -232.125 Base-Backbone interact. energy: 0.967 local terms energy: -247.861798 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -44.978 tors. eta vs tors. theta energy: -69.230 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -746.134415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.134415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.920965 (E_RNA) where: Base-Base interactions energy: -512.665 where: short stacking energy: -205.169 Base-Backbone interact. energy: -1.043 local terms energy: -233.212893 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -63.612 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -768.782235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.782235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.442761 (E_RNA) where: Base-Base interactions energy: -532.052 where: short stacking energy: -204.306 Base-Backbone interact. energy: 0.653 local terms energy: -238.044100 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -40.706 tors. eta vs tors. theta energy: -54.965 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -728.244046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.244046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.664627 (E_RNA) where: Base-Base interactions energy: -492.478 where: short stacking energy: -200.748 Base-Backbone interact. energy: -0.735 local terms energy: -235.451851 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -54.962 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -62.910 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: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -686.972999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.972999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.457136 (E_RNA) where: Base-Base interactions energy: -478.560 where: short stacking energy: -189.819 Base-Backbone interact. energy: -1.815 local terms energy: -208.082080 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -686.836612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.836612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.017123 (E_RNA) where: Base-Base interactions energy: -476.350 where: short stacking energy: -183.698 Base-Backbone interact. energy: -0.913 local terms energy: -212.754488 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 3.181 (S_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: 143 Temperature: 1.350000 Total energy: -599.989457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.989457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.670690 (E_RNA) where: Base-Base interactions energy: -409.538 where: short stacking energy: -166.603 Base-Backbone interact. energy: -0.605 local terms energy: -201.547210 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 11.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -903.831102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.831102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.508814 (E_RNA) where: Base-Base interactions energy: -619.683 where: short stacking energy: -262.119 Base-Backbone interact. energy: -0.897 local terms energy: -283.928952 where: bonds (distance) C4'-P energy: -52.947 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -60.133 flat angles P-C4'-P energy: -39.472 tors. eta vs tors. theta energy: -82.641 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: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -865.380595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.380595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.890727 (E_RNA) where: Base-Base interactions energy: -586.489 where: short stacking energy: -241.457 Base-Backbone interact. energy: -0.875 local terms energy: -278.526946 where: bonds (distance) C4'-P energy: -56.629 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -54.526 flat angles P-C4'-P energy: -38.406 tors. eta vs tors. theta energy: -77.576 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -844.109590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.109590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.027891 (E_RNA) where: Base-Base interactions energy: -584.395 where: short stacking energy: -246.713 Base-Backbone interact. energy: -0.533 local terms energy: -261.100618 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -59.078 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -70.634 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -841.361863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.361863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.703008 (E_RNA) where: Base-Base interactions energy: -593.301 where: short stacking energy: -236.176 Base-Backbone interact. energy: 0.162 local terms energy: -248.563982 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -68.886 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -790.152157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.152157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.330037 (E_RNA) where: Base-Base interactions energy: -541.837 where: short stacking energy: -215.549 Base-Backbone interact. energy: 0.241 local terms energy: -249.734094 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -63.097 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -736.353948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.353948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.171959 (E_RNA) where: Base-Base interactions energy: -506.539 where: short stacking energy: -198.217 Base-Backbone interact. energy: -0.329 local terms energy: -230.303398 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -56.365 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -713.663749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.663749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.475505 (E_RNA) where: Base-Base interactions energy: -487.880 where: short stacking energy: -197.251 Base-Backbone interact. energy: 2.208 local terms energy: -230.804095 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -61.557 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: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -648.525356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.525356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.477573 (E_RNA) where: Base-Base interactions energy: -446.883 where: short stacking energy: -172.197 Base-Backbone interact. energy: -1.834 local terms energy: -201.760211 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -41.260 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: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -695.919803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.919803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.070033 (E_RNA) where: Base-Base interactions energy: -483.503 where: short stacking energy: -200.643 Base-Backbone interact. energy: -1.149 local terms energy: -212.417806 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -57.574 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -619.880091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.880091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.846000 (E_RNA) where: Base-Base interactions energy: -443.008 where: short stacking energy: -158.472 Base-Backbone interact. energy: 3.026 local terms energy: -188.863491 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 8.966 (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: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -903.437354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.437354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.878087 (E_RNA) where: Base-Base interactions energy: -619.112 where: short stacking energy: -263.927 Base-Backbone interact. energy: 1.780 local terms energy: -287.546349 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -59.625 flat angles P-C4'-P energy: -43.190 tors. eta vs tors. theta energy: -81.565 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: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -888.423331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.423331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.024970 (E_RNA) where: Base-Base interactions energy: -620.058 where: short stacking energy: -263.714 Base-Backbone interact. energy: 0.452 local terms energy: -269.418830 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -57.057 flat angles P-C4'-P energy: -42.364 tors. eta vs tors. theta energy: -77.251 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: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -842.665388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.665388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.452158 (E_RNA) where: Base-Base interactions energy: -579.575 where: short stacking energy: -245.560 Base-Backbone interact. energy: 0.666 local terms energy: -265.544002 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -61.930 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -74.059 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: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -863.452089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.452089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.999897 (E_RNA) where: Base-Base interactions energy: -600.327 where: short stacking energy: -238.223 Base-Backbone interact. energy: -0.916 local terms energy: -262.757423 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -42.462 tors. eta vs tors. theta energy: -73.490 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -806.587400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.587400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.096130 (E_RNA) where: Base-Base interactions energy: -541.403 where: short stacking energy: -222.181 Base-Backbone interact. energy: -0.070 local terms energy: -265.623318 where: bonds (distance) C4'-P energy: -54.108 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -72.743 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -738.353360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.353360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.777306 (E_RNA) where: Base-Base interactions energy: -518.185 where: short stacking energy: -202.888 Base-Backbone interact. energy: -0.388 local terms energy: -220.204322 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -57.410 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -730.881431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.881431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.585561 (E_RNA) where: Base-Base interactions energy: -507.003 where: short stacking energy: -186.935 Base-Backbone interact. energy: -1.032 local terms energy: -223.550713 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -51.446 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -738.221125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.221125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.323135 (E_RNA) where: Base-Base interactions energy: -518.526 where: short stacking energy: -204.422 Base-Backbone interact. energy: -0.648 local terms energy: -220.149220 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -58.748 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -642.267651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.267651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.558523 (E_RNA) where: Base-Base interactions energy: -458.532 where: short stacking energy: -189.371 Base-Backbone interact. energy: -1.237 local terms energy: -187.789375 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -589.240959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.240959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.751238 (E_RNA) where: Base-Base interactions energy: -409.821 where: short stacking energy: -167.169 Base-Backbone interact. energy: 4.875 local terms energy: -193.805151 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 9.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -903.871749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.871749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.463704 (E_RNA) where: Base-Base interactions energy: -617.266 where: short stacking energy: -240.985 Base-Backbone interact. energy: -0.959 local terms energy: -286.238362 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -60.944 flat angles P-C4'-P energy: -45.855 tors. eta vs tors. theta energy: -77.302 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: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -873.753234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.753234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.708923 (E_RNA) where: Base-Base interactions energy: -596.435 where: short stacking energy: -256.596 Base-Backbone interact. energy: -0.197 local terms energy: -278.076821 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -54.031 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -42.885 tors. eta vs tors. theta energy: -78.101 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: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -870.767012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.767012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.765163 (E_RNA) where: Base-Base interactions energy: -602.736 where: short stacking energy: -238.496 Base-Backbone interact. energy: -0.674 local terms energy: -268.355335 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -59.206 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -70.253 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -831.312619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.312619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.232550 (E_RNA) where: Base-Base interactions energy: -573.660 where: short stacking energy: -242.788 Base-Backbone interact. energy: -0.400 local terms energy: -258.172271 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -72.966 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -802.684355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.684355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.929363 (E_RNA) where: Base-Base interactions energy: -548.890 where: short stacking energy: -227.175 Base-Backbone interact. energy: -0.543 local terms energy: -254.497177 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -58.156 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -70.948 Dist. restrs. and SS energy: 1.245 (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: 146 Temperature: 1.150000 Total energy: -750.148693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.148693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.525992 (E_RNA) where: Base-Base interactions energy: -520.822 where: short stacking energy: -201.467 Base-Backbone interact. energy: -0.643 local terms energy: -230.060371 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -56.669 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -748.154384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.154384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.406214 (E_RNA) where: Base-Base interactions energy: -514.481 where: short stacking energy: -210.103 Base-Backbone interact. energy: -1.506 local terms energy: -233.419081 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -57.288 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -58.888 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -688.010777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.010777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.588900 (E_RNA) where: Base-Base interactions energy: -462.413 where: short stacking energy: -183.550 Base-Backbone interact. energy: -1.312 local terms energy: -225.864268 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -52.396 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -643.963934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.963934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.897254 (E_RNA) where: Base-Base interactions energy: -461.460 where: short stacking energy: -171.762 Base-Backbone interact. energy: -1.008 local terms energy: -187.430050 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 5.933 (S_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: 146 Temperature: 1.350000 Total energy: -566.914801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.914801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.171227 (E_RNA) where: Base-Base interactions energy: -391.761 where: short stacking energy: -157.574 Base-Backbone interact. energy: -0.385 local terms energy: -190.136007 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 10.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -905.283076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.283076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.106545 (E_RNA) where: Base-Base interactions energy: -628.263 where: short stacking energy: -264.219 Base-Backbone interact. energy: 0.110 local terms energy: -279.010600 where: bonds (distance) C4'-P energy: -55.822 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -57.959 flat angles P-C4'-P energy: -43.038 tors. eta vs tors. theta energy: -79.783 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -881.176454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.176454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.524457 (E_RNA) where: Base-Base interactions energy: -619.592 where: short stacking energy: -255.638 Base-Backbone interact. energy: 4.708 local terms energy: -266.640953 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -57.825 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -74.424 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -844.992678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.992678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.104891 (E_RNA) where: Base-Base interactions energy: -584.718 where: short stacking energy: -242.027 Base-Backbone interact. energy: -0.019 local terms energy: -261.367794 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -51.517 flat angles C4'-P-C4' energy: -61.043 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -67.379 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: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -793.453654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.453654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.924347 (E_RNA) where: Base-Base interactions energy: -561.872 where: short stacking energy: -221.403 Base-Backbone interact. energy: -0.136 local terms energy: -231.916002 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -48.304 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -56.043 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -795.713439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.713439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.877726 (E_RNA) where: Base-Base interactions energy: -552.969 where: short stacking energy: -223.883 Base-Backbone interact. energy: -1.210 local terms energy: -243.699031 where: bonds (distance) C4'-P energy: -50.293 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -67.695 Dist. restrs. and SS energy: 2.164 (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: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -784.654071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.654071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.541760 (E_RNA) where: Base-Base interactions energy: -543.628 where: short stacking energy: -220.389 Base-Backbone interact. energy: 0.600 local terms energy: -242.514074 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -49.333 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -44.666 tors. eta vs tors. theta energy: -61.197 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -706.207479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.207479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.068483 (E_RNA) where: Base-Base interactions energy: -468.282 where: short stacking energy: -175.435 Base-Backbone interact. energy: -0.665 local terms energy: -239.120616 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -55.398 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: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -674.509213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.509213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.940841 (E_RNA) where: Base-Base interactions energy: -476.928 where: short stacking energy: -177.975 Base-Backbone interact. energy: -1.552 local terms energy: -197.460001 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -656.719261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.719261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.553098 (E_RNA) where: Base-Base interactions energy: -469.273 where: short stacking energy: -197.255 Base-Backbone interact. energy: 1.685 local terms energy: -189.965797 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -44.773 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -600.752916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.752916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.909161 (E_RNA) where: Base-Base interactions energy: -416.243 where: short stacking energy: -151.929 Base-Backbone interact. energy: -1.043 local terms energy: -193.220020 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 8.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -917.351350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.351350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.368292 (E_RNA) where: Base-Base interactions energy: -636.876 where: short stacking energy: -260.600 Base-Backbone interact. energy: -0.579 local terms energy: -281.913433 where: bonds (distance) C4'-P energy: -53.556 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -58.243 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -77.347 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -876.070002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.070002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.701854 (E_RNA) where: Base-Base interactions energy: -618.623 where: short stacking energy: -253.537 Base-Backbone interact. energy: -1.160 local terms energy: -257.918609 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -78.399 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -823.328700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.328700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.912375 (E_RNA) where: Base-Base interactions energy: -577.851 where: short stacking energy: -238.075 Base-Backbone interact. energy: -0.508 local terms energy: -245.552514 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -54.049 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -69.239 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: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -794.685184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.685184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.281582 (E_RNA) where: Base-Base interactions energy: -533.791 where: short stacking energy: -214.979 Base-Backbone interact. energy: -0.324 local terms energy: -262.166449 where: bonds (distance) C4'-P energy: -52.980 bonds (distance) P-C4' energy: -50.981 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -43.421 tors. eta vs tors. theta energy: -66.723 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -809.936542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.936542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.502137 (E_RNA) where: Base-Base interactions energy: -547.993 where: short stacking energy: -228.747 Base-Backbone interact. energy: 3.231 local terms energy: -265.740355 where: bonds (distance) C4'-P energy: -54.234 bonds (distance) P-C4' energy: -52.362 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -77.095 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -766.802175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.802175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.564223 (E_RNA) where: Base-Base interactions energy: -543.073 where: short stacking energy: -217.226 Base-Backbone interact. energy: -0.577 local terms energy: -223.913695 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -57.156 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -724.940301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.940301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.195734 (E_RNA) where: Base-Base interactions energy: -498.238 where: short stacking energy: -192.846 Base-Backbone interact. energy: -1.594 local terms energy: -226.363979 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -686.032665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.032665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.312804 (E_RNA) where: Base-Base interactions energy: -477.822 where: short stacking energy: -191.813 Base-Backbone interact. energy: 0.425 local terms energy: -210.914931 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 2.280 (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: 148 Temperature: 1.300000 Total energy: -664.222217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.222217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.927424 (E_RNA) where: Base-Base interactions energy: -462.060 where: short stacking energy: -173.203 Base-Backbone interact. energy: -1.058 local terms energy: -201.809452 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -574.092681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.092681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.581285 (E_RNA) where: Base-Base interactions energy: -409.272 where: short stacking energy: -154.430 Base-Backbone interact. energy: 0.336 local terms energy: -171.645638 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 6.489 (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: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -920.772428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.772428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.364243 (E_RNA) where: Base-Base interactions energy: -632.625 where: short stacking energy: -277.552 Base-Backbone interact. energy: -0.416 local terms energy: -289.419527 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -64.755 flat angles P-C4'-P energy: -44.643 tors. eta vs tors. theta energy: -82.600 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -911.253990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.253990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.383465 (E_RNA) where: Base-Base interactions energy: -615.567 where: short stacking energy: -244.566 Base-Backbone interact. energy: -1.765 local terms energy: -295.051376 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -54.968 flat angles C4'-P-C4' energy: -57.554 flat angles P-C4'-P energy: -47.707 tors. eta vs tors. theta energy: -82.805 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -834.950609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.950609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.921804 (E_RNA) where: Base-Base interactions energy: -566.801 where: short stacking energy: -232.748 Base-Backbone interact. energy: 1.756 local terms energy: -270.876952 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -58.030 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -76.188 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: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -835.567750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.567750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.267289 (E_RNA) where: Base-Base interactions energy: -582.876 where: short stacking energy: -246.895 Base-Backbone interact. energy: -0.231 local terms energy: -253.160127 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -58.561 flat angles P-C4'-P energy: -40.341 tors. eta vs tors. theta energy: -68.272 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -795.059526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.059526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.758800 (E_RNA) where: Base-Base interactions energy: -543.668 where: short stacking energy: -221.241 Base-Backbone interact. energy: 0.791 local terms energy: -253.881864 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -65.459 Dist. restrs. and SS energy: 1.699 (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: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -779.583613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.583613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.969283 (E_RNA) where: Base-Base interactions energy: -547.149 where: short stacking energy: -220.850 Base-Backbone interact. energy: 0.648 local terms energy: -233.468282 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -59.656 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: 149 Temperature: 1.200000 Total energy: -739.359306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.359306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.874204 (E_RNA) where: Base-Base interactions energy: -519.890 where: short stacking energy: -201.187 Base-Backbone interact. energy: 1.153 local terms energy: -221.137490 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -51.280 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -54.778 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -681.302555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.302555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.706911 (E_RNA) where: Base-Base interactions energy: -477.545 where: short stacking energy: -183.998 Base-Backbone interact. energy: 1.217 local terms energy: -206.378945 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 1.404 (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: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -643.753061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.753061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.101339 (E_RNA) where: Base-Base interactions energy: -438.664 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.825 local terms energy: -206.613117 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 2.348 (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: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -586.171696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.171696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.621756 (E_RNA) where: Base-Base interactions energy: -399.820 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.238 local terms energy: -196.564481 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 10.450 (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: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -890.191700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.191700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.461479 (E_RNA) where: Base-Base interactions energy: -612.595 where: short stacking energy: -238.524 Base-Backbone interact. energy: -0.918 local terms energy: -277.948442 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -58.948 flat angles P-C4'-P energy: -44.294 tors. eta vs tors. theta energy: -72.516 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: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -893.070904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.070904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.712725 (E_RNA) where: Base-Base interactions energy: -622.773 where: short stacking energy: -251.877 Base-Backbone interact. energy: 1.009 local terms energy: -271.948638 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -42.770 tors. eta vs tors. theta energy: -70.991 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -872.760658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.760658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.164270 (E_RNA) where: Base-Base interactions energy: -597.968 where: short stacking energy: -260.899 Base-Backbone interact. energy: -0.160 local terms energy: -275.036006 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -56.929 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -51.012 tors. eta vs tors. theta energy: -74.814 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: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -825.182388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.182388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.733021 (E_RNA) where: Base-Base interactions energy: -556.757 where: short stacking energy: -236.173 Base-Backbone interact. energy: -0.591 local terms energy: -270.385284 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -41.519 tors. eta vs tors. theta energy: -74.756 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -785.003917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.003917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.638282 (E_RNA) where: Base-Base interactions energy: -546.291 where: short stacking energy: -223.106 Base-Backbone interact. energy: 0.541 local terms energy: -239.887785 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -56.588 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -67.387 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: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -776.518986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.518986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.089050 (E_RNA) where: Base-Base interactions energy: -532.282 where: short stacking energy: -219.006 Base-Backbone interact. energy: 1.097 local terms energy: -247.904586 where: bonds (distance) C4'-P energy: -48.150 bonds (distance) P-C4' energy: -50.252 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -63.914 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -697.253430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.253430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.762969 (E_RNA) where: Base-Base interactions energy: -461.968 where: short stacking energy: -187.480 Base-Backbone interact. energy: -0.941 local terms energy: -234.878265 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -681.893720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.893720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.374405 (E_RNA) where: Base-Base interactions energy: -478.322 where: short stacking energy: -189.594 Base-Backbone interact. energy: -0.036 local terms energy: -205.016242 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 1.481 (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: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -652.456112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.456112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.048459 (E_RNA) where: Base-Base interactions energy: -445.276 where: short stacking energy: -160.622 Base-Backbone interact. energy: 0.990 local terms energy: -209.762768 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -600.566759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.566759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.821349 (E_RNA) where: Base-Base interactions energy: -413.440 where: short stacking energy: -157.748 Base-Backbone interact. energy: 1.437 local terms energy: -194.818116 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -869.324593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.324593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.751890 (E_RNA) where: Base-Base interactions energy: -602.749 where: short stacking energy: -238.760 Base-Backbone interact. energy: -0.926 local terms energy: -267.076830 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -63.086 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -69.655 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -853.635203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.635203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.049647 (E_RNA) where: Base-Base interactions energy: -581.119 where: short stacking energy: -241.099 Base-Backbone interact. energy: -0.523 local terms energy: -274.408420 where: bonds (distance) C4'-P energy: -50.347 bonds (distance) P-C4' energy: -53.843 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -42.656 tors. eta vs tors. theta energy: -73.894 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -869.382560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.382560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.085321 (E_RNA) where: Base-Base interactions energy: -592.923 where: short stacking energy: -259.673 Base-Backbone interact. energy: -0.629 local terms energy: -276.532871 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -53.365 flat angles C4'-P-C4' energy: -60.328 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -79.851 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: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -828.799457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.799457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.609309 (E_RNA) where: Base-Base interactions energy: -569.256 where: short stacking energy: -232.970 Base-Backbone interact. energy: -0.343 local terms energy: -260.010334 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -59.687 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -67.371 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -781.831719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.831719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.621802 (E_RNA) where: Base-Base interactions energy: -551.428 where: short stacking energy: -218.724 Base-Backbone interact. energy: -0.018 local terms energy: -231.175027 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -37.820 tors. eta vs tors. theta energy: -60.698 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: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -779.130896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.130896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.803958 (E_RNA) where: Base-Base interactions energy: -537.741 where: short stacking energy: -208.880 Base-Backbone interact. energy: -1.297 local terms energy: -241.765169 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -57.342 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -66.457 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -708.525876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.525876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.412230 (E_RNA) where: Base-Base interactions energy: -488.904 where: short stacking energy: -191.440 Base-Backbone interact. energy: -0.438 local terms energy: -221.070891 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 1.886 (S_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: 151 Temperature: 1.250000 Total energy: -670.568700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.568700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.705380 (E_RNA) where: Base-Base interactions energy: -463.097 where: short stacking energy: -184.827 Base-Backbone interact. energy: 0.981 local terms energy: -209.589759 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -654.016004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.016004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.311535 (E_RNA) where: Base-Base interactions energy: -449.545 where: short stacking energy: -170.280 Base-Backbone interact. energy: -1.134 local terms energy: -204.633196 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -578.050293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.050293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.220671 (E_RNA) where: Base-Base interactions energy: -410.240 where: short stacking energy: -147.855 Base-Backbone interact. energy: -1.022 local terms energy: -173.958235 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 7.170 (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: 152 Temperature: 0.900000 Total energy: -882.052012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.052012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.905479 (E_RNA) where: Base-Base interactions energy: -586.862 where: short stacking energy: -257.294 Base-Backbone interact. energy: -0.500 local terms energy: -296.543885 where: bonds (distance) C4'-P energy: -56.316 bonds (distance) P-C4' energy: -53.663 flat angles C4'-P-C4' energy: -66.793 flat angles P-C4'-P energy: -44.284 tors. eta vs tors. theta energy: -75.488 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -856.132705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.132705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.443711 (E_RNA) where: Base-Base interactions energy: -604.152 where: short stacking energy: -250.946 Base-Backbone interact. energy: -1.031 local terms energy: -251.260755 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -46.769 tors. eta vs tors. theta energy: -68.040 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -865.999210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.999210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.604154 (E_RNA) where: Base-Base interactions energy: -595.203 where: short stacking energy: -250.374 Base-Backbone interact. energy: 0.465 local terms energy: -271.866740 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -55.436 flat angles C4'-P-C4' energy: -57.681 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -75.638 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: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -840.662442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.662442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.267719 (E_RNA) where: Base-Base interactions energy: -583.261 where: short stacking energy: -246.825 Base-Backbone interact. energy: -0.349 local terms energy: -258.657966 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -77.786 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -781.682177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.682177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.171124 (E_RNA) where: Base-Base interactions energy: -560.051 where: short stacking energy: -230.008 Base-Backbone interact. energy: -0.462 local terms energy: -221.658304 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -61.039 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -778.109519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.109519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.333919 (E_RNA) where: Base-Base interactions energy: -539.403 where: short stacking energy: -217.186 Base-Backbone interact. energy: -1.271 local terms energy: -239.659850 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -60.335 Dist. restrs. and SS energy: 2.224 (S_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: 152 Temperature: 1.200000 Total energy: -708.074195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.074195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.935008 (E_RNA) where: Base-Base interactions energy: -503.752 where: short stacking energy: -185.867 Base-Backbone interact. energy: 0.038 local terms energy: -205.221437 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -50.182 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -710.630133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.630133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.273345 (E_RNA) where: Base-Base interactions energy: -496.571 where: short stacking energy: -203.524 Base-Backbone interact. energy: -0.927 local terms energy: -214.774911 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -60.758 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -688.533347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.533347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.004620 (E_RNA) where: Base-Base interactions energy: -481.412 where: short stacking energy: -196.992 Base-Backbone interact. energy: 0.558 local terms energy: -208.150762 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -51.804 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: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -581.677749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.677749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.424936 (E_RNA) where: Base-Base interactions energy: -389.833 where: short stacking energy: -151.166 Base-Backbone interact. energy: -1.392 local terms energy: -197.200598 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 6.747 (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: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -887.694190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.694190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.147562 (E_RNA) where: Base-Base interactions energy: -611.356 where: short stacking energy: -254.129 Base-Backbone interact. energy: -1.943 local terms energy: -276.848207 where: bonds (distance) C4'-P energy: -51.703 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -60.297 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -77.312 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -859.587710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.587710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.512076 (E_RNA) where: Base-Base interactions energy: -591.588 where: short stacking energy: -253.851 Base-Backbone interact. energy: -0.315 local terms energy: -268.608788 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -53.717 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -44.017 tors. eta vs tors. theta energy: -72.759 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: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -838.308172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.308172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.814502 (E_RNA) where: Base-Base interactions energy: -572.821 where: short stacking energy: -232.319 Base-Backbone interact. energy: -1.346 local terms energy: -264.647806 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -56.726 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -69.298 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: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -839.764381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.764381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.968367 (E_RNA) where: Base-Base interactions energy: -577.236 where: short stacking energy: -241.958 Base-Backbone interact. energy: -0.185 local terms energy: -263.547610 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -56.441 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -82.004 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -793.806534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.806534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.512209 (E_RNA) where: Base-Base interactions energy: -545.904 where: short stacking energy: -216.214 Base-Backbone interact. energy: -0.302 local terms energy: -248.766555 where: bonds (distance) C4'-P energy: -52.973 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -63.467 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -749.727730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.727730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.584465 (E_RNA) where: Base-Base interactions energy: -526.808 where: short stacking energy: -214.732 Base-Backbone interact. energy: -0.680 local terms energy: -223.096063 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -55.476 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: 153 Temperature: 1.200000 Total energy: -767.843853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.843853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.046437 (E_RNA) where: Base-Base interactions energy: -557.253 where: short stacking energy: -212.948 Base-Backbone interact. energy: 0.479 local terms energy: -212.272591 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 1.203 (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: 153 Temperature: 1.250000 Total energy: -706.281795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.281795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.899572 (E_RNA) where: Base-Base interactions energy: -488.545 where: short stacking energy: -188.770 Base-Backbone interact. energy: -4.062 local terms energy: -214.293310 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -49.630 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: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -686.448042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.448042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.419361 (E_RNA) where: Base-Base interactions energy: -473.979 where: short stacking energy: -185.474 Base-Backbone interact. energy: -0.242 local terms energy: -213.198208 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -55.690 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: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -591.023483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.023483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.353531 (E_RNA) where: Base-Base interactions energy: -409.525 where: short stacking energy: -152.899 Base-Backbone interact. energy: -0.847 local terms energy: -186.981558 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -873.104275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.104275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.895100 (E_RNA) where: Base-Base interactions energy: -602.844 where: short stacking energy: -252.157 Base-Backbone interact. energy: -0.638 local terms energy: -270.412588 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -45.621 tors. eta vs tors. theta energy: -72.749 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: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -892.787222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.787222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.468694 (E_RNA) where: Base-Base interactions energy: -603.195 where: short stacking energy: -254.866 Base-Backbone interact. energy: -0.409 local terms energy: -290.864480 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -56.512 flat angles C4'-P-C4' energy: -58.727 flat angles P-C4'-P energy: -50.106 tors. eta vs tors. theta energy: -79.346 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -851.056164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.056164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.692256 (E_RNA) where: Base-Base interactions energy: -582.580 where: short stacking energy: -250.402 Base-Backbone interact. energy: -0.635 local terms energy: -269.477505 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -60.224 flat angles P-C4'-P energy: -39.365 tors. eta vs tors. theta energy: -75.435 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -830.492393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.492393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.946614 (E_RNA) where: Base-Base interactions energy: -564.030 where: short stacking energy: -226.343 Base-Backbone interact. energy: -0.694 local terms energy: -266.222665 where: bonds (distance) C4'-P energy: -57.441 bonds (distance) P-C4' energy: -53.502 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -67.312 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -785.311741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.311741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.236533 (E_RNA) where: Base-Base interactions energy: -556.258 where: short stacking energy: -235.713 Base-Backbone interact. energy: 0.120 local terms energy: -230.098136 where: bonds (distance) C4'-P energy: -55.575 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -57.579 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -748.258610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.258610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.611967 (E_RNA) where: Base-Base interactions energy: -521.770 where: short stacking energy: -211.242 Base-Backbone interact. energy: -0.998 local terms energy: -226.844088 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -56.276 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -742.500932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.500932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.082997 (E_RNA) where: Base-Base interactions energy: -503.720 where: short stacking energy: -196.042 Base-Backbone interact. energy: -0.906 local terms energy: -238.457104 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -59.062 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -733.122715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.122715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.726534 (E_RNA) where: Base-Base interactions energy: -507.716 where: short stacking energy: -203.619 Base-Backbone interact. energy: -0.133 local terms energy: -225.878015 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -40.696 tors. eta vs tors. theta energy: -58.405 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -699.437447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.437447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.302652 (E_RNA) where: Base-Base interactions energy: -491.528 where: short stacking energy: -191.746 Base-Backbone interact. energy: -2.439 local terms energy: -206.336274 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -46.206 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: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -576.137041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.137041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.392363 (E_RNA) where: Base-Base interactions energy: -410.984 where: short stacking energy: -166.570 Base-Backbone interact. energy: 0.020 local terms energy: -175.021520 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 8.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -898.131318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.131318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.689010 (E_RNA) where: Base-Base interactions energy: -605.399 where: short stacking energy: -262.258 Base-Backbone interact. energy: -0.112 local terms energy: -294.204045 where: bonds (distance) C4'-P energy: -50.651 bonds (distance) P-C4' energy: -55.386 flat angles C4'-P-C4' energy: -63.605 flat angles P-C4'-P energy: -43.699 tors. eta vs tors. theta energy: -80.863 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -882.577416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.577416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.509706 (E_RNA) where: Base-Base interactions energy: -602.953 where: short stacking energy: -258.678 Base-Backbone interact. energy: -0.125 local terms energy: -281.430833 where: bonds (distance) C4'-P energy: -55.634 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -82.140 Dist. restrs. and SS energy: 1.932 (S_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: 155 Temperature: 1.000000 Total energy: -849.535610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.535610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.302977 (E_RNA) where: Base-Base interactions energy: -575.666 where: short stacking energy: -256.530 Base-Backbone interact. energy: -0.750 local terms energy: -273.887206 where: bonds (distance) C4'-P energy: -52.242 bonds (distance) P-C4' energy: -51.663 flat angles C4'-P-C4' energy: -58.664 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -81.070 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: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -784.817447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.817447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.036079 (E_RNA) where: Base-Base interactions energy: -530.095 where: short stacking energy: -220.961 Base-Backbone interact. energy: -1.409 local terms energy: -253.531893 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -60.425 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: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -801.415052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.415052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.589160 (E_RNA) where: Base-Base interactions energy: -562.654 where: short stacking energy: -229.501 Base-Backbone interact. energy: -0.148 local terms energy: -239.787021 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -65.068 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -772.293790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.293790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.937238 (E_RNA) where: Base-Base interactions energy: -542.038 where: short stacking energy: -226.804 Base-Backbone interact. energy: -0.713 local terms energy: -231.186675 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -738.442959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.442959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.405680 (E_RNA) where: Base-Base interactions energy: -516.062 where: short stacking energy: -205.167 Base-Backbone interact. energy: 0.074 local terms energy: -223.417725 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -55.327 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -704.821112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.821112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.778845 (E_RNA) where: Base-Base interactions energy: -499.794 where: short stacking energy: -207.627 Base-Backbone interact. energy: -0.482 local terms energy: -207.503054 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 2.958 (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: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -678.771989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.771989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.628263 (E_RNA) where: Base-Base interactions energy: -480.316 where: short stacking energy: -185.400 Base-Backbone interact. energy: 1.043 local terms energy: -200.355829 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -48.711 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: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -566.037223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.037223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.935316 (E_RNA) where: Base-Base interactions energy: -397.721 where: short stacking energy: -141.984 Base-Backbone interact. energy: 1.366 local terms energy: -176.789563 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.209 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -895.250018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.250018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.693113 (E_RNA) where: Base-Base interactions energy: -611.435 where: short stacking energy: -268.063 Base-Backbone interact. energy: -1.303 local terms energy: -282.954772 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -63.324 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -76.207 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: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -857.484792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.484792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.119929 (E_RNA) where: Base-Base interactions energy: -586.684 where: short stacking energy: -251.741 Base-Backbone interact. energy: -0.332 local terms energy: -272.103871 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -55.622 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -42.763 tors. eta vs tors. theta energy: -72.986 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -851.369202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.369202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.043099 (E_RNA) where: Base-Base interactions energy: -591.222 where: short stacking energy: -243.251 Base-Backbone interact. energy: -0.217 local terms energy: -260.604206 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -53.952 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -73.052 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -795.985993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.985993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.888647 (E_RNA) where: Base-Base interactions energy: -556.153 where: short stacking energy: -230.489 Base-Backbone interact. energy: -0.593 local terms energy: -240.142169 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -65.077 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: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -762.946941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.946941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.201429 (E_RNA) where: Base-Base interactions energy: -533.506 where: short stacking energy: -207.632 Base-Backbone interact. energy: 1.268 local terms energy: -232.095966 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -53.233 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -55.732 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -801.842033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.842033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.998906 (E_RNA) where: Base-Base interactions energy: -558.552 where: short stacking energy: -217.394 Base-Backbone interact. energy: -0.290 local terms energy: -244.157361 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -69.610 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -744.176043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.176043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.911566 (E_RNA) where: Base-Base interactions energy: -522.166 where: short stacking energy: -204.464 Base-Backbone interact. energy: -0.281 local terms energy: -224.465090 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -41.765 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -60.552 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -707.790809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.790809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.773852 (E_RNA) where: Base-Base interactions energy: -495.442 where: short stacking energy: -182.971 Base-Backbone interact. energy: -0.841 local terms energy: -212.490825 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -699.913631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.913631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.973692 (E_RNA) where: Base-Base interactions energy: -489.773 where: short stacking energy: -195.438 Base-Backbone interact. energy: -0.741 local terms energy: -210.460069 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -587.809915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.809915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.539470 (E_RNA) where: Base-Base interactions energy: -409.165 where: short stacking energy: -146.055 Base-Backbone interact. energy: 0.451 local terms energy: -186.300155 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.474 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -902.262103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.262103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.934058 (E_RNA) where: Base-Base interactions energy: -610.061 where: short stacking energy: -264.849 Base-Backbone interact. energy: -0.057 local terms energy: -292.815716 where: bonds (distance) C4'-P energy: -53.629 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -60.059 flat angles P-C4'-P energy: -46.574 tors. eta vs tors. theta energy: -77.671 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: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -862.980498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.980498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.985379 (E_RNA) where: Base-Base interactions energy: -598.259 where: short stacking energy: -254.695 Base-Backbone interact. energy: 1.406 local terms energy: -267.131760 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -53.676 flat angles C4'-P-C4' energy: -54.495 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -79.755 Dist. restrs. and SS energy: 1.005 (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: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -858.114278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.114278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.540212 (E_RNA) where: Base-Base interactions energy: -588.617 where: short stacking energy: -252.541 Base-Backbone interact. energy: -0.028 local terms energy: -270.894930 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -59.881 flat angles P-C4'-P energy: -43.629 tors. eta vs tors. theta energy: -77.027 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -799.567222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.567222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.426579 (E_RNA) where: Base-Base interactions energy: -557.815 where: short stacking energy: -232.034 Base-Backbone interact. energy: -1.159 local terms energy: -241.452133 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -63.864 Dist. restrs. and SS energy: 0.859 (S_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: 157 Temperature: 1.100000 Total energy: -755.313664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.313664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.110335 (E_RNA) where: Base-Base interactions energy: -539.723 where: short stacking energy: -219.635 Base-Backbone interact. energy: 1.745 local terms energy: -219.132535 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -60.080 Dist. restrs. and SS energy: 1.797 (S_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: 157 Temperature: 1.150000 Total energy: -784.413451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.413451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.187406 (E_RNA) where: Base-Base interactions energy: -536.293 where: short stacking energy: -215.538 Base-Backbone interact. energy: -0.141 local terms energy: -248.753510 where: bonds (distance) C4'-P energy: -47.448 bonds (distance) P-C4' energy: -51.663 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -67.182 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: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -735.153544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.153544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.376602 (E_RNA) where: Base-Base interactions energy: -498.007 where: short stacking energy: -209.150 Base-Backbone interact. energy: -0.381 local terms energy: -237.988033 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -58.554 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -714.742292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.742292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.615909 (E_RNA) where: Base-Base interactions energy: -493.302 where: short stacking energy: -191.098 Base-Backbone interact. energy: 0.405 local terms energy: -222.718641 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -53.408 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -59.272 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -704.304119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.304119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.453619 (E_RNA) where: Base-Base interactions energy: -492.170 where: short stacking energy: -191.005 Base-Backbone interact. energy: -0.448 local terms energy: -213.835489 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -65.980 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: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -583.513643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.513643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.183436 (E_RNA) where: Base-Base interactions energy: -398.420 where: short stacking energy: -149.224 Base-Backbone interact. energy: -2.675 local terms energy: -186.089104 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 3.670 (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: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -880.547952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.547952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.035651 (E_RNA) where: Base-Base interactions energy: -602.954 where: short stacking energy: -254.173 Base-Backbone interact. energy: -0.501 local terms energy: -278.580863 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -55.646 flat angles C4'-P-C4' energy: -56.822 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -82.258 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -877.501403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.501403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.270307 (E_RNA) where: Base-Base interactions energy: -599.218 where: short stacking energy: -257.004 Base-Backbone interact. energy: -1.126 local terms energy: -278.926139 where: bonds (distance) C4'-P energy: -59.615 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -74.789 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -839.638797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.638797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.601380 (E_RNA) where: Base-Base interactions energy: -574.699 where: short stacking energy: -251.103 Base-Backbone interact. energy: -0.683 local terms energy: -265.219247 where: bonds (distance) C4'-P energy: -47.198 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -46.278 tors. eta vs tors. theta energy: -67.121 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -786.859357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.859357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.260987 (E_RNA) where: Base-Base interactions energy: -553.233 where: short stacking energy: -229.965 Base-Backbone interact. energy: -0.400 local terms energy: -234.693947 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -43.139 tors. eta vs tors. theta energy: -63.471 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -801.174844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.174844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.755223 (E_RNA) where: Base-Base interactions energy: -559.184 where: short stacking energy: -213.953 Base-Backbone interact. energy: 0.552 local terms energy: -243.123068 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -62.792 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -746.454542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.454542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.156127 (E_RNA) where: Base-Base interactions energy: -525.113 where: short stacking energy: -195.287 Base-Backbone interact. energy: 2.822 local terms energy: -224.865473 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -51.517 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: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -728.254500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.254500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.915233 (E_RNA) where: Base-Base interactions energy: -497.283 where: short stacking energy: -199.248 Base-Backbone interact. energy: -1.547 local terms energy: -231.085014 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -58.012 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -718.478380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.478380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.635281 (E_RNA) where: Base-Base interactions energy: -488.916 where: short stacking energy: -190.143 Base-Backbone interact. energy: -0.660 local terms energy: -230.059774 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -682.474247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.474247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.803062 (E_RNA) where: Base-Base interactions energy: -466.795 where: short stacking energy: -180.936 Base-Backbone interact. energy: 0.224 local terms energy: -217.692048 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -55.577 Dist. restrs. and SS energy: 1.329 (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: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -611.557060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.557060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.317503 (E_RNA) where: Base-Base interactions energy: -434.505 where: short stacking energy: -187.738 Base-Backbone interact. energy: -0.269 local terms energy: -183.543090 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -884.138552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.138552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.173857 (E_RNA) where: Base-Base interactions energy: -602.726 where: short stacking energy: -262.934 Base-Backbone interact. energy: 0.210 local terms energy: -282.658290 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -58.757 flat angles C4'-P-C4' energy: -60.013 flat angles P-C4'-P energy: -47.375 tors. eta vs tors. theta energy: -74.483 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: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -878.099165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.099165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.494746 (E_RNA) where: Base-Base interactions energy: -616.143 where: short stacking energy: -256.985 Base-Backbone interact. energy: -0.304 local terms energy: -262.048139 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -76.097 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -864.225113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.225113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.244149 (E_RNA) where: Base-Base interactions energy: -584.725 where: short stacking energy: -248.922 Base-Backbone interact. energy: -1.063 local terms energy: -281.456123 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -60.990 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -40.209 tors. eta vs tors. theta energy: -79.951 Dist. restrs. and SS energy: 3.019 (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: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -812.009458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.009458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.607765 (E_RNA) where: Base-Base interactions energy: -558.473 where: short stacking energy: -232.443 Base-Backbone interact. energy: -0.110 local terms energy: -255.024395 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -56.085 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -70.434 Dist. restrs. and SS energy: 1.598 (S_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: -797.038579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.038579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.251613 (E_RNA) where: Base-Base interactions energy: -556.143 where: short stacking energy: -218.086 Base-Backbone interact. energy: -0.021 local terms energy: -242.087147 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -60.133 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -59.678 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -768.470039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.470039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.471119 (E_RNA) where: Base-Base interactions energy: -541.333 where: short stacking energy: -227.243 Base-Backbone interact. energy: -0.464 local terms energy: -228.673908 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -54.824 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -65.219 Dist. restrs. and SS energy: 2.001 (S_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: 159 Temperature: 1.200000 Total energy: -746.746271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.746271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.015811 (E_RNA) where: Base-Base interactions energy: -514.121 where: short stacking energy: -212.235 Base-Backbone interact. energy: -0.922 local terms energy: -232.973251 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -58.228 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: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -709.763380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.763380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.215756 (E_RNA) where: Base-Base interactions energy: -505.475 where: short stacking energy: -190.108 Base-Backbone interact. energy: -0.230 local terms energy: -204.511364 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -57.373 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -718.345688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.345688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.990568 (E_RNA) where: Base-Base interactions energy: -509.157 where: short stacking energy: -208.161 Base-Backbone interact. energy: 0.085 local terms energy: -210.918521 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -56.422 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -613.310897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.310897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.928691 (E_RNA) where: Base-Base interactions energy: -439.015 where: short stacking energy: -161.304 Base-Backbone interact. energy: -2.230 local terms energy: -179.213566 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 6.618 (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: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -888.445528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.445528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.958442 (E_RNA) where: Base-Base interactions energy: -621.322 where: short stacking energy: -244.589 Base-Backbone interact. energy: -1.153 local terms energy: -267.483292 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -58.655 flat angles P-C4'-P energy: -42.871 tors. eta vs tors. theta energy: -67.005 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -872.827700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.827700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.516631 (E_RNA) where: Base-Base interactions energy: -600.850 where: short stacking energy: -248.710 Base-Backbone interact. energy: 2.282 local terms energy: -274.948443 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -57.315 flat angles C4'-P-C4' energy: -57.778 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -72.748 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: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -865.210031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.210031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.001129 (E_RNA) where: Base-Base interactions energy: -589.869 where: short stacking energy: -268.349 Base-Backbone interact. energy: -0.524 local terms energy: -276.607791 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -55.532 flat angles C4'-P-C4' energy: -62.448 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -75.950 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -816.603882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.603882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.667692 (E_RNA) where: Base-Base interactions energy: -567.412 where: short stacking energy: -214.057 Base-Backbone interact. energy: -1.027 local terms energy: -249.228677 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -64.878 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -782.819248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.819248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.640928 (E_RNA) where: Base-Base interactions energy: -543.426 where: short stacking energy: -209.991 Base-Backbone interact. energy: -0.330 local terms energy: -240.884747 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -62.223 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -755.401748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.401748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.467510 (E_RNA) where: Base-Base interactions energy: -524.926 where: short stacking energy: -213.240 Base-Backbone interact. energy: 0.361 local terms energy: -232.180177 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -59.426 Dist. restrs. and SS energy: 1.066 (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: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -744.195477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.195477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.321337 (E_RNA) where: Base-Base interactions energy: -515.253 where: short stacking energy: -191.633 Base-Backbone interact. energy: -1.516 local terms energy: -228.551595 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -56.194 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -693.899216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.899216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.566422 (E_RNA) where: Base-Base interactions energy: -487.269 where: short stacking energy: -197.254 Base-Backbone interact. energy: 0.462 local terms energy: -207.759091 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -53.421 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -715.241055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.241055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.280781 (E_RNA) where: Base-Base interactions energy: -484.941 where: short stacking energy: -193.469 Base-Backbone interact. energy: -0.447 local terms energy: -230.965084 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -61.765 Dist. restrs. and SS energy: 1.040 (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: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -593.141639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.141639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.201689 (E_RNA) where: Base-Base interactions energy: -403.226 where: short stacking energy: -168.910 Base-Backbone interact. energy: 2.189 local terms energy: -203.165279 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 11.060 (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: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -926.264010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.264010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.813411 (E_RNA) where: Base-Base interactions energy: -643.383 where: short stacking energy: -278.255 Base-Backbone interact. energy: -1.435 local terms energy: -281.995876 where: bonds (distance) C4'-P energy: -56.238 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -59.782 flat angles P-C4'-P energy: -43.949 tors. eta vs tors. theta energy: -74.044 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: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -875.021664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.021664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.548760 (E_RNA) where: Base-Base interactions energy: -596.526 where: short stacking energy: -249.984 Base-Backbone interact. energy: -0.102 local terms energy: -279.920312 where: bonds (distance) C4'-P energy: -51.553 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -41.123 tors. eta vs tors. theta energy: -83.864 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -846.109336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.109336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.876051 (E_RNA) where: Base-Base interactions energy: -569.025 where: short stacking energy: -230.537 Base-Backbone interact. energy: -0.135 local terms energy: -277.716201 where: bonds (distance) C4'-P energy: -55.206 bonds (distance) P-C4' energy: -57.377 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -42.832 tors. eta vs tors. theta energy: -69.343 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: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -797.779850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.779850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.500133 (E_RNA) where: Base-Base interactions energy: -562.090 where: short stacking energy: -228.264 Base-Backbone interact. energy: -0.278 local terms energy: -236.132349 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -63.545 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -778.408587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.408587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.689301 (E_RNA) where: Base-Base interactions energy: -547.106 where: short stacking energy: -211.332 Base-Backbone interact. energy: -0.750 local terms energy: -231.833475 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -58.516 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -733.269653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.269653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.560964 (E_RNA) where: Base-Base interactions energy: -513.242 where: short stacking energy: -218.855 Base-Backbone interact. energy: -0.319 local terms energy: -221.000448 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -60.484 Dist. restrs. and SS energy: 1.291 (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: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -731.009146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.009146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.841742 (E_RNA) where: Base-Base interactions energy: -502.541 where: short stacking energy: -198.902 Base-Backbone interact. energy: -0.631 local terms energy: -228.883692 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -56.125 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -702.701000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.701000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.167936 (E_RNA) where: Base-Base interactions energy: -481.354 where: short stacking energy: -198.085 Base-Backbone interact. energy: -0.055 local terms energy: -222.815491 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -58.293 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -660.877821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.877821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.080630 (E_RNA) where: Base-Base interactions energy: -467.767 where: short stacking energy: -177.898 Base-Backbone interact. energy: -0.741 local terms energy: -193.573057 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -52.621 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -616.536956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.536956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.581188 (E_RNA) where: Base-Base interactions energy: -411.376 where: short stacking energy: -154.826 Base-Backbone interact. energy: -1.013 local terms energy: -210.193128 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -899.425943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.425943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.864553 (E_RNA) where: Base-Base interactions energy: -625.114 where: short stacking energy: -262.409 Base-Backbone interact. energy: -0.630 local terms energy: -274.120158 where: bonds (distance) C4'-P energy: -51.543 bonds (distance) P-C4' energy: -55.450 flat angles C4'-P-C4' energy: -55.792 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -72.632 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -878.746187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.746187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.638280 (E_RNA) where: Base-Base interactions energy: -593.919 where: short stacking energy: -240.362 Base-Backbone interact. energy: -0.156 local terms energy: -286.563233 where: bonds (distance) C4'-P energy: -58.673 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -46.205 tors. eta vs tors. theta energy: -75.872 Dist. restrs. and SS energy: 1.892 (S_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: 162 Temperature: 1.000000 Total energy: -821.344209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.344209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.608854 (E_RNA) where: Base-Base interactions energy: -570.806 where: short stacking energy: -238.357 Base-Backbone interact. energy: -1.050 local terms energy: -249.753448 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -60.386 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -63.095 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -832.952651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.952651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.777187 (E_RNA) where: Base-Base interactions energy: -575.401 where: short stacking energy: -233.182 Base-Backbone interact. energy: 1.513 local terms energy: -259.889323 where: bonds (distance) C4'-P energy: -52.794 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -56.909 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -70.529 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -805.932860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.932860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.361533 (E_RNA) where: Base-Base interactions energy: -567.665 where: short stacking energy: -240.560 Base-Backbone interact. energy: -1.105 local terms energy: -237.592386 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -65.630 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: 162 Temperature: 1.150000 Total energy: -734.094193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.094193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.128975 (E_RNA) where: Base-Base interactions energy: -514.377 where: short stacking energy: -214.674 Base-Backbone interact. energy: 1.288 local terms energy: -223.040033 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -53.423 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -722.380035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.380035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.565593 (E_RNA) where: Base-Base interactions energy: -506.473 where: short stacking energy: -194.206 Base-Backbone interact. energy: -0.272 local terms energy: -216.820818 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -55.461 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: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -720.434664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.434664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.731491 (E_RNA) where: Base-Base interactions energy: -510.383 where: short stacking energy: -208.656 Base-Backbone interact. energy: -1.632 local terms energy: -208.716644 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -54.139 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -666.112052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.112052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.176916 (E_RNA) where: Base-Base interactions energy: -469.512 where: short stacking energy: -185.650 Base-Backbone interact. energy: -0.063 local terms energy: -197.602510 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -629.029820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.029820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.113642 (E_RNA) where: Base-Base interactions energy: -435.905 where: short stacking energy: -187.049 Base-Backbone interact. energy: -0.266 local terms energy: -199.943152 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 7.084 (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: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -927.694508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.694508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.671909 (E_RNA) where: Base-Base interactions energy: -651.009 where: short stacking energy: -281.729 Base-Backbone interact. energy: 1.146 local terms energy: -278.809547 where: bonds (distance) C4'-P energy: -56.526 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -47.404 tors. eta vs tors. theta energy: -77.691 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -896.129191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.129191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.932564 (E_RNA) where: Base-Base interactions energy: -621.644 where: short stacking energy: -265.794 Base-Backbone interact. energy: -1.368 local terms energy: -274.920130 where: bonds (distance) C4'-P energy: -57.812 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -76.523 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -836.376491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.376491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.108783 (E_RNA) where: Base-Base interactions energy: -575.408 where: short stacking energy: -241.542 Base-Backbone interact. energy: -0.133 local terms energy: -261.567062 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -61.137 flat angles P-C4'-P energy: -46.308 tors. eta vs tors. theta energy: -64.581 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -816.253992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.253992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.053624 (E_RNA) where: Base-Base interactions energy: -566.486 where: short stacking energy: -230.787 Base-Backbone interact. energy: -2.061 local terms energy: -248.506564 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -67.391 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: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -786.249004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.249004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.734591 (E_RNA) where: Base-Base interactions energy: -551.764 where: short stacking energy: -210.733 Base-Backbone interact. energy: -0.165 local terms energy: -235.805778 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -59.658 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -739.235749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.235749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.945115 (E_RNA) where: Base-Base interactions energy: -513.384 where: short stacking energy: -204.886 Base-Backbone interact. energy: 0.494 local terms energy: -229.055301 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -53.691 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -709.714461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.714461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.570836 (E_RNA) where: Base-Base interactions energy: -499.308 where: short stacking energy: -202.140 Base-Backbone interact. energy: -1.402 local terms energy: -209.860284 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -61.462 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: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -740.765845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.765845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.645754 (E_RNA) where: Base-Base interactions energy: -522.263 where: short stacking energy: -215.821 Base-Backbone interact. energy: -0.774 local terms energy: -219.608701 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -64.722 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -662.028569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.028569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.372836 (E_RNA) where: Base-Base interactions energy: -477.529 where: short stacking energy: -201.103 Base-Backbone interact. energy: -0.777 local terms energy: -191.066953 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -57.621 Dist. restrs. and SS energy: 7.344 (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: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -577.112254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.112254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.470513 (E_RNA) where: Base-Base interactions energy: -411.574 where: short stacking energy: -160.255 Base-Backbone interact. energy: 4.059 local terms energy: -178.954667 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 9.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -919.063291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.063291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.987313 (E_RNA) where: Base-Base interactions energy: -637.181 where: short stacking energy: -266.132 Base-Backbone interact. energy: -0.486 local terms energy: -282.319888 where: bonds (distance) C4'-P energy: -55.382 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -80.175 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: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -887.816844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.816844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.451108 (E_RNA) where: Base-Base interactions energy: -601.150 where: short stacking energy: -248.658 Base-Backbone interact. energy: -0.829 local terms energy: -286.472414 where: bonds (distance) C4'-P energy: -53.537 bonds (distance) P-C4' energy: -50.420 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -42.644 tors. eta vs tors. theta energy: -83.751 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: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -854.307556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.307556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.185276 (E_RNA) where: Base-Base interactions energy: -575.379 where: short stacking energy: -243.872 Base-Backbone interact. energy: -0.411 local terms energy: -279.395227 where: bonds (distance) C4'-P energy: -54.510 bonds (distance) P-C4' energy: -52.680 flat angles C4'-P-C4' energy: -60.381 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -75.666 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: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -811.693558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.693558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.054589 (E_RNA) where: Base-Base interactions energy: -557.181 where: short stacking energy: -230.072 Base-Backbone interact. energy: -0.680 local terms energy: -254.194075 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -60.924 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -67.630 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -788.463432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.463432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.060348 (E_RNA) where: Base-Base interactions energy: -547.462 where: short stacking energy: -219.547 Base-Backbone interact. energy: -0.840 local terms energy: -240.759000 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -61.475 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: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -741.064732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.064732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.814278 (E_RNA) where: Base-Base interactions energy: -513.027 where: short stacking energy: -206.082 Base-Backbone interact. energy: -0.098 local terms energy: -230.689511 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -53.912 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -56.370 Dist. restrs. and SS energy: 2.750 (S_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: 164 Temperature: 1.200000 Total energy: -738.759583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.759583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.968952 (E_RNA) where: Base-Base interactions energy: -526.954 where: short stacking energy: -203.398 Base-Backbone interact. energy: 1.467 local terms energy: -213.482068 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -53.759 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: 164 Temperature: 1.250000 Total energy: -708.944308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.944308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.339972 (E_RNA) where: Base-Base interactions energy: -507.731 where: short stacking energy: -197.965 Base-Backbone interact. energy: 0.612 local terms energy: -202.220376 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -53.456 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: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -675.793965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.793965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.593022 (E_RNA) where: Base-Base interactions energy: -464.079 where: short stacking energy: -188.074 Base-Backbone interact. energy: -0.641 local terms energy: -215.873200 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -602.182074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.182074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.901334 (E_RNA) where: Base-Base interactions energy: -428.687 where: short stacking energy: -167.617 Base-Backbone interact. energy: 4.780 local terms energy: -188.993888 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 10.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -926.196637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.196637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.094125 (E_RNA) where: Base-Base interactions energy: -644.406 where: short stacking energy: -268.364 Base-Backbone interact. energy: -0.212 local terms energy: -282.475976 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -59.926 flat angles P-C4'-P energy: -44.612 tors. eta vs tors. theta energy: -80.201 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: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -878.819317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.819317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.415581 (E_RNA) where: Base-Base interactions energy: -600.657 where: short stacking energy: -254.788 Base-Backbone interact. energy: -0.186 local terms energy: -279.642893 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -51.087 flat angles C4'-P-C4' energy: -61.559 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -76.814 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -855.955696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.955696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.032407 (E_RNA) where: Base-Base interactions energy: -595.727 where: short stacking energy: -235.435 Base-Backbone interact. energy: 0.233 local terms energy: -261.538865 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -73.406 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -820.165195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.165195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.477359 (E_RNA) where: Base-Base interactions energy: -560.318 where: short stacking energy: -224.229 Base-Backbone interact. energy: -0.681 local terms energy: -259.478180 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -56.607 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -72.220 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -786.447599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.447599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.031226 (E_RNA) where: Base-Base interactions energy: -520.593 where: short stacking energy: -202.772 Base-Backbone interact. energy: -1.255 local terms energy: -265.183125 where: bonds (distance) C4'-P energy: -54.914 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -56.546 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -64.408 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: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -752.285785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.285785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.120685 (E_RNA) where: Base-Base interactions energy: -510.590 where: short stacking energy: -217.519 Base-Backbone interact. energy: -0.269 local terms energy: -243.261199 where: bonds (distance) C4'-P energy: -54.106 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -60.860 Dist. restrs. and SS energy: 1.835 (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: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -748.383052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.383052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.344192 (E_RNA) where: Base-Base interactions energy: -533.834 where: short stacking energy: -211.993 Base-Backbone interact. energy: 1.364 local terms energy: -217.873756 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -57.086 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: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -684.028649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.028649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.265366 (E_RNA) where: Base-Base interactions energy: -477.386 where: short stacking energy: -190.390 Base-Backbone interact. energy: -0.885 local terms energy: -207.993832 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -53.802 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -670.484369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.484369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.235567 (E_RNA) where: Base-Base interactions energy: -476.268 where: short stacking energy: -185.166 Base-Backbone interact. energy: -1.357 local terms energy: -194.610068 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -618.632748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.632748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.541627 (E_RNA) where: Base-Base interactions energy: -443.181 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.169 local terms energy: -184.802714 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 7.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -914.956050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.956050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.020383 (E_RNA) where: Base-Base interactions energy: -627.920 where: short stacking energy: -267.782 Base-Backbone interact. energy: -1.256 local terms energy: -286.845234 where: bonds (distance) C4'-P energy: -51.180 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -63.807 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -81.660 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -875.521306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.521306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.347893 (E_RNA) where: Base-Base interactions energy: -583.707 where: short stacking energy: -245.420 Base-Backbone interact. energy: -0.146 local terms energy: -293.495194 where: bonds (distance) C4'-P energy: -54.614 bonds (distance) P-C4' energy: -57.519 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -47.104 tors. eta vs tors. theta energy: -77.611 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -840.965367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.965367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.671593 (E_RNA) where: Base-Base interactions energy: -570.413 where: short stacking energy: -221.152 Base-Backbone interact. energy: -1.473 local terms energy: -269.785606 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -57.193 flat angles C4'-P-C4' energy: -59.226 flat angles P-C4'-P energy: -42.657 tors. eta vs tors. theta energy: -62.253 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -834.516041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.516041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.233387 (E_RNA) where: Base-Base interactions energy: -571.438 where: short stacking energy: -233.725 Base-Backbone interact. energy: -0.523 local terms energy: -263.273111 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -61.523 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -70.221 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -788.207254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.207254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.671080 (E_RNA) where: Base-Base interactions energy: -541.576 where: short stacking energy: -220.165 Base-Backbone interact. energy: -0.283 local terms energy: -246.811731 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -58.925 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -62.569 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: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -748.868666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.868666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.683711 (E_RNA) where: Base-Base interactions energy: -519.482 where: short stacking energy: -206.807 Base-Backbone interact. energy: -0.360 local terms energy: -229.842315 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -52.705 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: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -698.691595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.691595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.390916 (E_RNA) where: Base-Base interactions energy: -471.006 where: short stacking energy: -168.363 Base-Backbone interact. energy: -1.516 local terms energy: -227.869697 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -732.180800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.180800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.772728 (E_RNA) where: Base-Base interactions energy: -510.173 where: short stacking energy: -207.160 Base-Backbone interact. energy: -0.596 local terms energy: -224.003694 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -58.155 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -673.245507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.245507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.864825 (E_RNA) where: Base-Base interactions energy: -471.352 where: short stacking energy: -176.409 Base-Backbone interact. energy: 0.291 local terms energy: -202.803797 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -630.488553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.488553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.903106 (E_RNA) where: Base-Base interactions energy: -446.288 where: short stacking energy: -176.203 Base-Backbone interact. energy: -1.348 local terms energy: -189.404596 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -901.949999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.949999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.598226 (E_RNA) where: Base-Base interactions energy: -617.238 where: short stacking energy: -258.276 Base-Backbone interact. energy: -0.552 local terms energy: -284.808640 where: bonds (distance) C4'-P energy: -53.087 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -81.267 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: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -851.771422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.771422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.190913 (E_RNA) where: Base-Base interactions energy: -589.518 where: short stacking energy: -244.947 Base-Backbone interact. energy: -0.651 local terms energy: -262.021983 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -77.274 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -855.582244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.582244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.433410 (E_RNA) where: Base-Base interactions energy: -586.812 where: short stacking energy: -247.640 Base-Backbone interact. energy: 0.401 local terms energy: -270.022727 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -59.006 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -80.700 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -812.484340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.484340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.831069 (E_RNA) where: Base-Base interactions energy: -562.411 where: short stacking energy: -234.991 Base-Backbone interact. energy: -0.497 local terms energy: -250.923035 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -70.381 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -746.136806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.136806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.845896 (E_RNA) where: Base-Base interactions energy: -517.830 where: short stacking energy: -205.314 Base-Backbone interact. energy: 1.230 local terms energy: -230.245972 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -725.503409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.503409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.019924 (E_RNA) where: Base-Base interactions energy: -503.853 where: short stacking energy: -204.016 Base-Backbone interact. energy: -0.563 local terms energy: -222.604058 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -49.415 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: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -747.371761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.371761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.294191 (E_RNA) where: Base-Base interactions energy: -537.852 where: short stacking energy: -216.718 Base-Backbone interact. energy: -0.658 local terms energy: -211.516478 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -61.154 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -716.360106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.360106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.671413 (E_RNA) where: Base-Base interactions energy: -504.642 where: short stacking energy: -205.311 Base-Backbone interact. energy: 5.446 local terms energy: -219.476029 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -685.633950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.633950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.281097 (E_RNA) where: Base-Base interactions energy: -480.373 where: short stacking energy: -190.108 Base-Backbone interact. energy: -0.453 local terms energy: -206.455431 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -49.947 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -53.337 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: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -635.857527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.857527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.509782 (E_RNA) where: Base-Base interactions energy: -449.516 where: short stacking energy: -165.237 Base-Backbone interact. energy: 1.025 local terms energy: -195.017916 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -42.735 Dist. restrs. and SS energy: 7.652 (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: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -897.608348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.608348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.041657 (E_RNA) where: Base-Base interactions energy: -622.680 where: short stacking energy: -245.829 Base-Backbone interact. energy: -0.345 local terms energy: -275.017269 where: bonds (distance) C4'-P energy: -52.611 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -61.137 flat angles P-C4'-P energy: -43.071 tors. eta vs tors. theta energy: -69.737 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -887.456856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.456856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.351590 (E_RNA) where: Base-Base interactions energy: -605.362 where: short stacking energy: -253.801 Base-Backbone interact. energy: -2.448 local terms energy: -281.541453 where: bonds (distance) C4'-P energy: -52.806 bonds (distance) P-C4' energy: -55.014 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -43.175 tors. eta vs tors. theta energy: -78.441 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -853.157519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.157519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.077841 (E_RNA) where: Base-Base interactions energy: -599.505 where: short stacking energy: -251.884 Base-Backbone interact. energy: -0.597 local terms energy: -253.975404 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -58.338 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -74.532 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -833.682638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.682638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.302978 (E_RNA) where: Base-Base interactions energy: -572.930 where: short stacking energy: -238.962 Base-Backbone interact. energy: -0.761 local terms energy: -260.611846 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -56.608 flat angles C4'-P-C4' energy: -59.538 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -67.071 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -768.654642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.654642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.276078 (E_RNA) where: Base-Base interactions energy: -539.405 where: short stacking energy: -223.391 Base-Backbone interact. energy: -0.816 local terms energy: -229.055116 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -56.871 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: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -727.250880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.250880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.693516 (E_RNA) where: Base-Base interactions energy: -502.160 where: short stacking energy: -210.220 Base-Backbone interact. energy: -0.383 local terms energy: -228.150949 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -59.182 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -727.727060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.727060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.335324 (E_RNA) where: Base-Base interactions energy: -507.539 where: short stacking energy: -205.989 Base-Backbone interact. energy: -0.821 local terms energy: -219.975392 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -62.306 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -691.923007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.923007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.702855 (E_RNA) where: Base-Base interactions energy: -482.229 where: short stacking energy: -189.929 Base-Backbone interact. energy: 2.985 local terms energy: -215.458510 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -53.204 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -655.624276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.624276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.980829 (E_RNA) where: Base-Base interactions energy: -466.082 where: short stacking energy: -171.480 Base-Backbone interact. energy: -1.177 local terms energy: -191.721964 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -658.166879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.166879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.233032 (E_RNA) where: Base-Base interactions energy: -478.101 where: short stacking energy: -191.830 Base-Backbone interact. energy: -0.470 local terms energy: -180.662516 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -890.160861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.160861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.950855 (E_RNA) where: Base-Base interactions energy: -610.605 where: short stacking energy: -252.284 Base-Backbone interact. energy: 0.291 local terms energy: -280.636119 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -58.503 flat angles C4'-P-C4' energy: -58.645 flat angles P-C4'-P energy: -46.271 tors. eta vs tors. theta energy: -66.548 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: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -870.286152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.286152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.565370 (E_RNA) where: Base-Base interactions energy: -590.392 where: short stacking energy: -258.710 Base-Backbone interact. energy: 0.429 local terms energy: -280.602146 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -59.058 flat angles C4'-P-C4' energy: -57.589 flat angles P-C4'-P energy: -42.035 tors. eta vs tors. theta energy: -75.610 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -881.381207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.381207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.381370 (E_RNA) where: Base-Base interactions energy: -625.545 where: short stacking energy: -268.333 Base-Backbone interact. energy: -0.426 local terms energy: -257.410361 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -80.860 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -822.052162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.052162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.958822 (E_RNA) where: Base-Base interactions energy: -564.971 where: short stacking energy: -229.507 Base-Backbone interact. energy: -0.213 local terms energy: -257.774373 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -74.875 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -765.914801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.914801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.726742 (E_RNA) where: Base-Base interactions energy: -535.651 where: short stacking energy: -220.910 Base-Backbone interact. energy: -0.560 local terms energy: -230.516101 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -65.787 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: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -743.743196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.743196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.623473 (E_RNA) where: Base-Base interactions energy: -519.657 where: short stacking energy: -202.033 Base-Backbone interact. energy: 0.846 local terms energy: -225.811652 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -54.667 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -732.332455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.332455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.205481 (E_RNA) where: Base-Base interactions energy: -526.410 where: short stacking energy: -206.907 Base-Backbone interact. energy: -0.062 local terms energy: -206.732957 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -66.560 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: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -729.494681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.494681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.486914 (E_RNA) where: Base-Base interactions energy: -506.249 where: short stacking energy: -209.424 Base-Backbone interact. energy: 1.921 local terms energy: -227.159590 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -54.401 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -54.720 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -665.104810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.104810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.672268 (E_RNA) where: Base-Base interactions energy: -466.969 where: short stacking energy: -182.594 Base-Backbone interact. energy: -0.783 local terms energy: -212.920578 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: 15.567 (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: 169 Temperature: 1.350000 Total energy: -651.767863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.767863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.101218 (E_RNA) where: Base-Base interactions energy: -456.495 where: short stacking energy: -175.681 Base-Backbone interact. energy: 3.563 local terms energy: -200.169156 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -916.102326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.102326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.535303 (E_RNA) where: Base-Base interactions energy: -634.275 where: short stacking energy: -271.993 Base-Backbone interact. energy: -0.444 local terms energy: -282.815724 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -60.695 flat angles P-C4'-P energy: -43.518 tors. eta vs tors. theta energy: -80.542 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -872.107185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.107185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.601015 (E_RNA) where: Base-Base interactions energy: -598.700 where: short stacking energy: -241.951 Base-Backbone interact. energy: -0.214 local terms energy: -273.686842 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -42.799 tors. eta vs tors. theta energy: -77.863 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -872.676843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.676843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.551281 (E_RNA) where: Base-Base interactions energy: -607.263 where: short stacking energy: -271.158 Base-Backbone interact. energy: -0.472 local terms energy: -266.816398 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -55.486 flat angles P-C4'-P energy: -42.612 tors. eta vs tors. theta energy: -79.282 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -818.913339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.913339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.852845 (E_RNA) where: Base-Base interactions energy: -567.913 where: short stacking energy: -234.149 Base-Backbone interact. energy: -0.383 local terms energy: -251.556951 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -63.283 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -780.471182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.471182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.366834 (E_RNA) where: Base-Base interactions energy: -534.505 where: short stacking energy: -213.422 Base-Backbone interact. energy: 1.140 local terms energy: -250.001235 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -60.230 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -62.800 Dist. restrs. and SS energy: 2.896 (S_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: 170 Temperature: 1.150000 Total energy: -749.446817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.446817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.690395 (E_RNA) where: Base-Base interactions energy: -522.688 where: short stacking energy: -207.967 Base-Backbone interact. energy: -0.583 local terms energy: -227.419139 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -57.002 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -706.489326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.489326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.310339 (E_RNA) where: Base-Base interactions energy: -485.493 where: short stacking energy: -183.989 Base-Backbone interact. energy: -0.748 local terms energy: -221.069266 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -52.717 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -677.015661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.015661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.160284 (E_RNA) where: Base-Base interactions energy: -458.746 where: short stacking energy: -183.209 Base-Backbone interact. energy: -1.034 local terms energy: -219.380869 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -47.783 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: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -656.544007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.544007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.596902 (E_RNA) where: Base-Base interactions energy: -451.905 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.641 local terms energy: -209.050574 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -43.661 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: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -672.734002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.734002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.962250 (E_RNA) where: Base-Base interactions energy: -469.148 where: short stacking energy: -181.171 Base-Backbone interact. energy: -2.520 local terms energy: -205.293383 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -53.455 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: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -891.895037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.895037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.191186 (E_RNA) where: Base-Base interactions energy: -603.589 where: short stacking energy: -255.968 Base-Backbone interact. energy: -0.648 local terms energy: -289.954576 where: bonds (distance) C4'-P energy: -54.245 bonds (distance) P-C4' energy: -54.869 flat angles C4'-P-C4' energy: -59.271 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -82.637 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -876.740263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.740263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.496608 (E_RNA) where: Base-Base interactions energy: -608.793 where: short stacking energy: -259.366 Base-Backbone interact. energy: 1.515 local terms energy: -270.218565 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -56.025 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -73.936 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: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -881.813900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.813900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.307026 (E_RNA) where: Base-Base interactions energy: -617.884 where: short stacking energy: -260.160 Base-Backbone interact. energy: 0.703 local terms energy: -266.389439 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -53.837 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -74.111 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -800.942692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.942692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.321053 (E_RNA) where: Base-Base interactions energy: -569.869 where: short stacking energy: -212.907 Base-Backbone interact. energy: -0.511 local terms energy: -230.941367 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -55.507 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -814.050671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.050671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.247557 (E_RNA) where: Base-Base interactions energy: -578.331 where: short stacking energy: -242.516 Base-Backbone interact. energy: -0.326 local terms energy: -236.591201 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -73.536 Dist. restrs. and SS energy: 1.197 (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: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -767.594793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.594793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.798075 (E_RNA) where: Base-Base interactions energy: -536.336 where: short stacking energy: -214.337 Base-Backbone interact. energy: -0.928 local terms energy: -230.533909 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -60.689 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: 171 Temperature: 1.200000 Total energy: -685.978477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.978477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.068434 (E_RNA) where: Base-Base interactions energy: -488.584 where: short stacking energy: -182.471 Base-Backbone interact. energy: -1.678 local terms energy: -197.806318 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -689.718296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.718296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.882003 (E_RNA) where: Base-Base interactions energy: -470.904 where: short stacking energy: -198.989 Base-Backbone interact. energy: 1.619 local terms energy: -223.597633 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -658.828256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.828256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.927714 (E_RNA) where: Base-Base interactions energy: -448.749 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.639 local terms energy: -211.539009 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -655.063477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.063477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.379910 (E_RNA) where: Base-Base interactions energy: -451.241 where: short stacking energy: -183.001 Base-Backbone interact. energy: -1.023 local terms energy: -210.116030 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -55.783 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -906.410355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.410355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.225530 (E_RNA) where: Base-Base interactions energy: -613.893 where: short stacking energy: -262.694 Base-Backbone interact. energy: -0.822 local terms energy: -292.511160 where: bonds (distance) C4'-P energy: -57.510 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -63.827 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -77.706 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: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -860.261578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.261578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.011844 (E_RNA) where: Base-Base interactions energy: -593.284 where: short stacking energy: -242.467 Base-Backbone interact. energy: -0.003 local terms energy: -267.725136 where: bonds (distance) C4'-P energy: -51.455 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -49.154 tors. eta vs tors. theta energy: -64.631 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -878.703754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.703754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.509819 (E_RNA) where: Base-Base interactions energy: -615.363 where: short stacking energy: -252.760 Base-Backbone interact. energy: -2.002 local terms energy: -262.144089 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -78.636 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -787.424492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.424492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.787365 (E_RNA) where: Base-Base interactions energy: -550.797 where: short stacking energy: -215.750 Base-Backbone interact. energy: -1.599 local terms energy: -235.390639 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -51.429 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -60.589 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: 172 Temperature: 1.100000 Total energy: -823.451091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.451091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.101115 (E_RNA) where: Base-Base interactions energy: -560.419 where: short stacking energy: -243.573 Base-Backbone interact. energy: -0.554 local terms energy: -264.127933 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -56.893 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -69.658 Dist. restrs. and SS energy: 1.650 (S_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: -781.804459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.804459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.178629 (E_RNA) where: Base-Base interactions energy: -550.037 where: short stacking energy: -230.944 Base-Backbone interact. energy: -0.274 local terms energy: -231.867818 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -68.160 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: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -736.775880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.775880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.146153 (E_RNA) where: Base-Base interactions energy: -503.232 where: short stacking energy: -187.923 Base-Backbone interact. energy: -3.068 local terms energy: -230.846175 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -651.765922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.765922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.903784 (E_RNA) where: Base-Base interactions energy: -455.467 where: short stacking energy: -179.344 Base-Backbone interact. energy: 1.496 local terms energy: -200.932826 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -673.934955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.934955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.733166 (E_RNA) where: Base-Base interactions energy: -481.115 where: short stacking energy: -193.116 Base-Backbone interact. energy: -0.791 local terms energy: -200.827287 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 8.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -633.616870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.616870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.643490 (E_RNA) where: Base-Base interactions energy: -438.035 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.840 local terms energy: -197.768686 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -917.975304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.975304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.564329 (E_RNA) where: Base-Base interactions energy: -633.689 where: short stacking energy: -280.825 Base-Backbone interact. energy: -2.445 local terms energy: -282.430514 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -62.868 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -81.544 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -878.169301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.169301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.796575 (E_RNA) where: Base-Base interactions energy: -606.486 where: short stacking energy: -243.638 Base-Backbone interact. energy: -1.094 local terms energy: -271.216406 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -59.854 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -44.755 tors. eta vs tors. theta energy: -69.764 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: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -842.591851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.591851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.615136 (E_RNA) where: Base-Base interactions energy: -589.685 where: short stacking energy: -259.639 Base-Backbone interact. energy: -0.794 local terms energy: -253.135750 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -51.456 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -72.536 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: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -837.996352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.996352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.753043 (E_RNA) where: Base-Base interactions energy: -578.795 where: short stacking energy: -246.208 Base-Backbone interact. energy: -1.836 local terms energy: -260.122091 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -52.657 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -80.672 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -780.584924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.584924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.164138 (E_RNA) where: Base-Base interactions energy: -534.456 where: short stacking energy: -211.299 Base-Backbone interact. energy: 0.601 local terms energy: -247.309722 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -60.514 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -763.464483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.464483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.009345 (E_RNA) where: Base-Base interactions energy: -533.321 where: short stacking energy: -214.861 Base-Backbone interact. energy: 0.259 local terms energy: -230.946516 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -713.512734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.512734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.757758 (E_RNA) where: Base-Base interactions energy: -521.954 where: short stacking energy: -203.346 Base-Backbone interact. energy: 0.834 local terms energy: -192.637802 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -47.766 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: 173 Temperature: 1.250000 Total energy: -690.907327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.907327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.889947 (E_RNA) where: Base-Base interactions energy: -496.628 where: short stacking energy: -194.328 Base-Backbone interact. energy: -0.464 local terms energy: -197.797617 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -54.109 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -639.612896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.612896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.714982 (E_RNA) where: Base-Base interactions energy: -447.539 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.910 local terms energy: -193.265860 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 2.102 (S_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: 173 Temperature: 1.350000 Total energy: -646.351067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.351067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.599186 (E_RNA) where: Base-Base interactions energy: -466.261 where: short stacking energy: -184.729 Base-Backbone interact. energy: 3.186 local terms energy: -188.524139 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -894.901696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.901696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.803644 (E_RNA) where: Base-Base interactions energy: -617.616 where: short stacking energy: -266.204 Base-Backbone interact. energy: 1.284 local terms energy: -280.471168 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -57.157 flat angles C4'-P-C4' energy: -53.807 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -85.533 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -881.888270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.888270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.706455 (E_RNA) where: Base-Base interactions energy: -618.936 where: short stacking energy: -241.465 Base-Backbone interact. energy: -0.664 local terms energy: -264.106649 where: bonds (distance) C4'-P energy: -52.586 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -74.618 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -860.751368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.751368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.927170 (E_RNA) where: Base-Base interactions energy: -581.440 where: short stacking energy: -242.622 Base-Backbone interact. energy: 1.198 local terms energy: -281.685247 where: bonds (distance) C4'-P energy: -56.913 bonds (distance) P-C4' energy: -58.377 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -74.729 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -826.347591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.347591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.258539 (E_RNA) where: Base-Base interactions energy: -568.056 where: short stacking energy: -231.135 Base-Backbone interact. energy: -1.248 local terms energy: -257.954185 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -73.437 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -798.913146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.913146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.410139 (E_RNA) where: Base-Base interactions energy: -554.205 where: short stacking energy: -232.774 Base-Backbone interact. energy: 0.247 local terms energy: -245.451828 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -72.589 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -762.644556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.644556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.790327 (E_RNA) where: Base-Base interactions energy: -531.431 where: short stacking energy: -197.691 Base-Backbone interact. energy: -1.861 local terms energy: -230.773950 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -63.054 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -749.674327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.674327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.439024 (E_RNA) where: Base-Base interactions energy: -522.289 where: short stacking energy: -207.820 Base-Backbone interact. energy: 1.190 local terms energy: -229.340080 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -50.715 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -61.013 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: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -693.389370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.389370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.318355 (E_RNA) where: Base-Base interactions energy: -486.686 where: short stacking energy: -194.820 Base-Backbone interact. energy: -0.398 local terms energy: -208.233805 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -673.082087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.082087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.038360 (E_RNA) where: Base-Base interactions energy: -460.737 where: short stacking energy: -187.776 Base-Backbone interact. energy: -0.619 local terms energy: -215.682494 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -54.123 Dist. restrs. and SS energy: 3.956 (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: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -637.511146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.511146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.245556 (E_RNA) where: Base-Base interactions energy: -439.845 where: short stacking energy: -165.264 Base-Backbone interact. energy: -1.804 local terms energy: -199.596725 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -896.387292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.387292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.304860 (E_RNA) where: Base-Base interactions energy: -611.884 where: short stacking energy: -258.816 Base-Backbone interact. energy: -3.012 local terms energy: -282.408106 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -58.041 flat angles C4'-P-C4' energy: -58.282 flat angles P-C4'-P energy: -45.820 tors. eta vs tors. theta energy: -78.652 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: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -886.062124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.062124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.104561 (E_RNA) where: Base-Base interactions energy: -627.853 where: short stacking energy: -262.952 Base-Backbone interact. energy: -0.054 local terms energy: -260.196781 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -51.162 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -74.837 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -832.360285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.360285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.739324 (E_RNA) where: Base-Base interactions energy: -574.760 where: short stacking energy: -236.710 Base-Backbone interact. energy: -0.146 local terms energy: -257.832534 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -54.489 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -68.171 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: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -826.071267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.071267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.038992 (E_RNA) where: Base-Base interactions energy: -586.482 where: short stacking energy: -243.017 Base-Backbone interact. energy: -1.150 local terms energy: -239.407080 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -68.775 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -800.792821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.792821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.723703 (E_RNA) where: Base-Base interactions energy: -552.710 where: short stacking energy: -231.653 Base-Backbone interact. energy: -0.333 local terms energy: -248.680736 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -72.969 Dist. restrs. and SS energy: 0.931 (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: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -737.396658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.396658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.681521 (E_RNA) where: Base-Base interactions energy: -524.498 where: short stacking energy: -204.692 Base-Backbone interact. energy: -0.037 local terms energy: -213.147029 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -53.091 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: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -746.613772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.613772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.406091 (E_RNA) where: Base-Base interactions energy: -522.598 where: short stacking energy: -208.092 Base-Backbone interact. energy: -0.974 local terms energy: -223.834511 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -54.357 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: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -681.847705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.847705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.106423 (E_RNA) where: Base-Base interactions energy: -476.836 where: short stacking energy: -191.419 Base-Backbone interact. energy: 0.175 local terms energy: -206.445723 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -52.300 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -666.706579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.706579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.142510 (E_RNA) where: Base-Base interactions energy: -462.435 where: short stacking energy: -179.013 Base-Backbone interact. energy: -0.056 local terms energy: -212.651470 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -58.426 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 8.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -631.574053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.574053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.379951 (E_RNA) where: Base-Base interactions energy: -429.986 where: short stacking energy: -166.467 Base-Backbone interact. energy: -0.347 local terms energy: -203.047588 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -48.279 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: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -895.368629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.368629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.289850 (E_RNA) where: Base-Base interactions energy: -626.412 where: short stacking energy: -266.324 Base-Backbone interact. energy: -1.878 local terms energy: -267.999488 where: bonds (distance) C4'-P energy: -53.349 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -55.948 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -81.131 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -870.503440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.503440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.572953 (E_RNA) where: Base-Base interactions energy: -603.116 where: short stacking energy: -233.011 Base-Backbone interact. energy: 0.012 local terms energy: -268.468875 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -63.006 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -72.733 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -839.939230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.939230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.279358 (E_RNA) where: Base-Base interactions energy: -567.005 where: short stacking energy: -236.426 Base-Backbone interact. energy: -0.467 local terms energy: -273.807334 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -56.937 flat angles C4'-P-C4' energy: -57.867 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -70.415 Dist. restrs. and SS energy: 1.340 (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: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -816.876330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.876330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.396132 (E_RNA) where: Base-Base interactions energy: -567.109 where: short stacking energy: -229.641 Base-Backbone interact. energy: -0.967 local terms energy: -249.320906 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -58.694 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -66.532 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: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -819.104655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.104655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.187975 (E_RNA) where: Base-Base interactions energy: -562.176 where: short stacking energy: -235.212 Base-Backbone interact. energy: 2.198 local terms energy: -260.210212 where: bonds (distance) C4'-P energy: -53.584 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -55.837 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -70.855 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: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -762.398066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.398066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.373545 (E_RNA) where: Base-Base interactions energy: -516.379 where: short stacking energy: -200.935 Base-Backbone interact. energy: -0.993 local terms energy: -246.001269 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -41.002 tors. eta vs tors. theta energy: -54.550 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -752.673523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.673523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.281159 (E_RNA) where: Base-Base interactions energy: -523.414 where: short stacking energy: -198.350 Base-Backbone interact. energy: -1.315 local terms energy: -228.552320 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -56.984 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -672.705656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.705656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.580811 (E_RNA) where: Base-Base interactions energy: -457.677 where: short stacking energy: -175.965 Base-Backbone interact. energy: 0.428 local terms energy: -217.332372 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -54.791 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 1.875 (S_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: 176 Temperature: 1.300000 Total energy: -647.957700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.957700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.175205 (E_RNA) where: Base-Base interactions energy: -452.598 where: short stacking energy: -177.597 Base-Backbone interact. energy: 5.031 local terms energy: -205.608152 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -610.337415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.337415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.176880 (E_RNA) where: Base-Base interactions energy: -426.494 where: short stacking energy: -159.745 Base-Backbone interact. energy: 2.201 local terms energy: -189.884249 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -870.239909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.239909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.293583 (E_RNA) where: Base-Base interactions energy: -582.297 where: short stacking energy: -247.535 Base-Backbone interact. energy: -1.284 local terms energy: -287.712914 where: bonds (distance) C4'-P energy: -57.602 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -65.004 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -73.779 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -865.842728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.842728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.412060 (E_RNA) where: Base-Base interactions energy: -598.456 where: short stacking energy: -261.747 Base-Backbone interact. energy: -0.372 local terms energy: -267.583672 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -44.493 tors. eta vs tors. theta energy: -78.669 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -864.868228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.868228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.521625 (E_RNA) where: Base-Base interactions energy: -609.275 where: short stacking energy: -251.747 Base-Backbone interact. energy: -2.780 local terms energy: -253.466442 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -52.345 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -74.826 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: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -800.584188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.584188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.325442 (E_RNA) where: Base-Base interactions energy: -546.158 where: short stacking energy: -228.793 Base-Backbone interact. energy: -0.487 local terms energy: -254.680352 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -66.758 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -796.841505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.841505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.769210 (E_RNA) where: Base-Base interactions energy: -550.911 where: short stacking energy: -218.561 Base-Backbone interact. energy: -0.516 local terms energy: -247.342131 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -73.017 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -779.798399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.798399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.096712 (E_RNA) where: Base-Base interactions energy: -546.533 where: short stacking energy: -224.040 Base-Backbone interact. energy: -0.605 local terms energy: -233.959326 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -57.091 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -61.712 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: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -743.320862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.320862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.052755 (E_RNA) where: Base-Base interactions energy: -548.005 where: short stacking energy: -209.397 Base-Backbone interact. energy: 0.180 local terms energy: -196.227376 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -674.718319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.718319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.151190 (E_RNA) where: Base-Base interactions energy: -480.961 where: short stacking energy: -191.829 Base-Backbone interact. energy: -0.080 local terms energy: -199.110019 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -647.187570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.187570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.104989 (E_RNA) where: Base-Base interactions energy: -439.739 where: short stacking energy: -178.959 Base-Backbone interact. energy: -0.893 local terms energy: -208.473355 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 1.917 (S_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: 177 Temperature: 1.350000 Total energy: -607.877522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.877522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.058467 (E_RNA) where: Base-Base interactions energy: -416.574 where: short stacking energy: -157.850 Base-Backbone interact. energy: -0.757 local terms energy: -192.727816 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -909.660967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.660967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.983560 (E_RNA) where: Base-Base interactions energy: -619.054 where: short stacking energy: -256.680 Base-Backbone interact. energy: 0.005 local terms energy: -290.935244 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -53.427 flat angles C4'-P-C4' energy: -58.739 flat angles P-C4'-P energy: -48.027 tors. eta vs tors. theta energy: -79.491 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: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -865.049171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.049171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.731184 (E_RNA) where: Base-Base interactions energy: -594.037 where: short stacking energy: -238.031 Base-Backbone interact. energy: -0.138 local terms energy: -271.556152 where: bonds (distance) C4'-P energy: -52.980 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -71.114 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: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -853.042814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.042814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.260312 (E_RNA) where: Base-Base interactions energy: -581.270 where: short stacking energy: -253.502 Base-Backbone interact. energy: 1.161 local terms energy: -275.151096 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -54.282 flat angles C4'-P-C4' energy: -56.866 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -76.201 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -822.310351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.310351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.742315 (E_RNA) where: Base-Base interactions energy: -561.036 where: short stacking energy: -234.178 Base-Backbone interact. energy: -0.747 local terms energy: -260.959332 where: bonds (distance) C4'-P energy: -54.125 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -55.392 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -69.558 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -818.350623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.350623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.445160 (E_RNA) where: Base-Base interactions energy: -563.563 where: short stacking energy: -235.872 Base-Backbone interact. energy: -0.101 local terms energy: -256.781168 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -72.153 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -772.417481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.417481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.416435 (E_RNA) where: Base-Base interactions energy: -551.649 where: short stacking energy: -210.466 Base-Backbone interact. energy: -1.111 local terms energy: -220.656671 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -57.683 Dist. restrs. and SS energy: 0.999 (S_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: 178 Temperature: 1.200000 Total energy: -724.523609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.523609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.455764 (E_RNA) where: Base-Base interactions energy: -504.330 where: short stacking energy: -188.872 Base-Backbone interact. energy: -0.213 local terms energy: -220.913277 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -56.055 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -680.764067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.764067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.714071 (E_RNA) where: Base-Base interactions energy: -474.629 where: short stacking energy: -184.966 Base-Backbone interact. energy: -0.736 local terms energy: -207.349694 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 1.950 (S_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: 178 Temperature: 1.300000 Total energy: -612.803466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.803466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.454576 (E_RNA) where: Base-Base interactions energy: -417.779 where: short stacking energy: -167.104 Base-Backbone interact. energy: 0.135 local terms energy: -199.810498 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -630.797079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.797079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.325261 (E_RNA) where: Base-Base interactions energy: -433.060 where: short stacking energy: -153.969 Base-Backbone interact. energy: 0.432 local terms energy: -205.697416 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -894.985131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.985131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.558824 (E_RNA) where: Base-Base interactions energy: -618.964 where: short stacking energy: -256.926 Base-Backbone interact. energy: -1.696 local terms energy: -274.898603 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -80.925 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: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -868.263880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.263880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.910328 (E_RNA) where: Base-Base interactions energy: -597.379 where: short stacking energy: -253.031 Base-Backbone interact. energy: 2.940 local terms energy: -274.471283 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -61.269 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -75.349 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: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -851.107430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.107430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.355943 (E_RNA) where: Base-Base interactions energy: -580.794 where: short stacking energy: -251.824 Base-Backbone interact. energy: -1.305 local terms energy: -271.256949 where: bonds (distance) C4'-P energy: -52.497 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -75.520 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -821.217643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.217643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.053299 (E_RNA) where: Base-Base interactions energy: -565.293 where: short stacking energy: -229.392 Base-Backbone interact. energy: 2.546 local terms energy: -261.305638 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -70.088 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -806.834920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.834920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.323010 (E_RNA) where: Base-Base interactions energy: -553.182 where: short stacking energy: -240.326 Base-Backbone interact. energy: -0.384 local terms energy: -254.756593 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -60.542 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -66.156 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -752.769689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.769689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.286112 (E_RNA) where: Base-Base interactions energy: -537.749 where: short stacking energy: -214.064 Base-Backbone interact. energy: 0.664 local terms energy: -216.201620 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -59.719 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: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -761.668135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.668135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.583530 (E_RNA) where: Base-Base interactions energy: -514.996 where: short stacking energy: -201.670 Base-Backbone interact. energy: -2.062 local terms energy: -245.526398 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -62.578 flat angles P-C4'-P energy: -45.180 tors. eta vs tors. theta energy: -55.692 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -677.598112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.598112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.045814 (E_RNA) where: Base-Base interactions energy: -454.745 where: short stacking energy: -174.030 Base-Backbone interact. energy: -1.960 local terms energy: -223.341204 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -608.422432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.422432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.155335 (E_RNA) where: Base-Base interactions energy: -425.749 where: short stacking energy: -156.284 Base-Backbone interact. energy: -1.298 local terms energy: -189.108539 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 7.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -659.984888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.984888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.654862 (E_RNA) where: Base-Base interactions energy: -468.949 where: short stacking energy: -181.280 Base-Backbone interact. energy: -1.145 local terms energy: -191.560851 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -892.436808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.436808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.643655 (E_RNA) where: Base-Base interactions energy: -614.250 where: short stacking energy: -259.582 Base-Backbone interact. energy: -0.337 local terms energy: -279.057080 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -54.706 flat angles C4'-P-C4' energy: -59.364 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -79.786 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -863.966542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.966542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.206077 (E_RNA) where: Base-Base interactions energy: -593.072 where: short stacking energy: -250.348 Base-Backbone interact. energy: -0.505 local terms energy: -271.629292 where: bonds (distance) C4'-P energy: -58.339 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -72.818 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -840.406022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.406022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.412722 (E_RNA) where: Base-Base interactions energy: -574.766 where: short stacking energy: -253.885 Base-Backbone interact. energy: -0.856 local terms energy: -265.790564 where: bonds (distance) C4'-P energy: -50.573 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -74.694 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -814.504788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.504788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.019637 (E_RNA) where: Base-Base interactions energy: -557.729 where: short stacking energy: -219.494 Base-Backbone interact. energy: 0.357 local terms energy: -259.647351 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -55.625 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -40.559 tors. eta vs tors. theta energy: -62.253 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -784.174053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.174053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.725288 (E_RNA) where: Base-Base interactions energy: -566.021 where: short stacking energy: -231.673 Base-Backbone interact. energy: -1.058 local terms energy: -217.645663 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -62.690 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -772.814447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.814447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.375182 (E_RNA) where: Base-Base interactions energy: -540.931 where: short stacking energy: -207.143 Base-Backbone interact. energy: -1.313 local terms energy: -231.131227 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -64.084 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -752.978783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.978783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.583104 (E_RNA) where: Base-Base interactions energy: -515.530 where: short stacking energy: -199.292 Base-Backbone interact. energy: 0.235 local terms energy: -239.271243 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -54.430 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -57.041 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -683.253155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.253155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.251005 (E_RNA) where: Base-Base interactions energy: -472.538 where: short stacking energy: -188.916 Base-Backbone interact. energy: -0.943 local terms energy: -213.769858 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -637.892753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.892753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.781127 (E_RNA) where: Base-Base interactions energy: -437.022 where: short stacking energy: -167.043 Base-Backbone interact. energy: -1.543 local terms energy: -202.216542 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -596.219083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.219083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.104265 (E_RNA) where: Base-Base interactions energy: -404.103 where: short stacking energy: -153.072 Base-Backbone interact. energy: -1.449 local terms energy: -198.551502 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 7.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -880.425386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.425386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.927167 (E_RNA) where: Base-Base interactions energy: -599.105 where: short stacking energy: -253.317 Base-Backbone interact. energy: -1.256 local terms energy: -280.565832 where: bonds (distance) C4'-P energy: -50.078 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -57.856 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -78.724 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: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -872.970771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.970771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.294964 (E_RNA) where: Base-Base interactions energy: -583.876 where: short stacking energy: -238.419 Base-Backbone interact. energy: -0.277 local terms energy: -289.142659 where: bonds (distance) C4'-P energy: -56.426 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -56.304 flat angles P-C4'-P energy: -47.603 tors. eta vs tors. theta energy: -71.551 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: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -837.544559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.544559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.272832 (E_RNA) where: Base-Base interactions energy: -584.410 where: short stacking energy: -232.287 Base-Backbone interact. energy: -0.256 local terms energy: -253.606277 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -67.886 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: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -808.071842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.071842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.415763 (E_RNA) where: Base-Base interactions energy: -550.997 where: short stacking energy: -205.334 Base-Backbone interact. energy: -0.689 local terms energy: -257.729467 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -52.777 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -70.569 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -790.056899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.056899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.966344 (E_RNA) where: Base-Base interactions energy: -547.901 where: short stacking energy: -230.121 Base-Backbone interact. energy: 0.621 local terms energy: -243.686964 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -62.280 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: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -778.454461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.454461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.203566 (E_RNA) where: Base-Base interactions energy: -527.375 where: short stacking energy: -213.875 Base-Backbone interact. energy: -0.928 local terms energy: -250.901206 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -65.382 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: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -745.485530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.485530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.269403 (E_RNA) where: Base-Base interactions energy: -527.918 where: short stacking energy: -214.555 Base-Backbone interact. energy: 0.025 local terms energy: -218.375815 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -57.038 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: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -650.361345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.361345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.955275 (E_RNA) where: Base-Base interactions energy: -462.332 where: short stacking energy: -190.632 Base-Backbone interact. energy: -0.142 local terms energy: -190.481551 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 2.594 (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: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -664.117359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.117359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.989828 (E_RNA) where: Base-Base interactions energy: -442.181 where: short stacking energy: -179.279 Base-Backbone interact. energy: 0.065 local terms energy: -223.874051 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -579.497281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.497281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.664447 (E_RNA) where: Base-Base interactions energy: -416.467 where: short stacking energy: -156.894 Base-Backbone interact. energy: -1.338 local terms energy: -170.859286 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 9.167 (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: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -890.738133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.738133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.995547 (E_RNA) where: Base-Base interactions energy: -605.224 where: short stacking energy: -269.078 Base-Backbone interact. energy: -0.429 local terms energy: -285.342663 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -56.695 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -82.286 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: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -867.384243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.384243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.815084 (E_RNA) where: Base-Base interactions energy: -588.929 where: short stacking energy: -246.265 Base-Backbone interact. energy: -1.290 local terms energy: -277.596528 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -56.835 flat angles C4'-P-C4' energy: -58.319 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -74.076 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -837.057061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.057061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.066069 (E_RNA) where: Base-Base interactions energy: -573.379 where: short stacking energy: -238.475 Base-Backbone interact. energy: 0.151 local terms energy: -265.837906 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -57.340 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -75.054 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -827.458259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.458259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.699385 (E_RNA) where: Base-Base interactions energy: -556.864 where: short stacking energy: -245.136 Base-Backbone interact. energy: -0.065 local terms energy: -271.770610 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -58.260 flat angles P-C4'-P energy: -42.439 tors. eta vs tors. theta energy: -78.626 Dist. restrs. and SS energy: 1.241 (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: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -796.139069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.139069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.470933 (E_RNA) where: Base-Base interactions energy: -536.580 where: short stacking energy: -215.236 Base-Backbone interact. energy: -1.317 local terms energy: -259.573763 where: bonds (distance) C4'-P energy: -58.506 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -42.185 tors. eta vs tors. theta energy: -61.361 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -774.569646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.569646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.236592 (E_RNA) where: Base-Base interactions energy: -525.172 where: short stacking energy: -207.231 Base-Backbone interact. energy: -0.637 local terms energy: -249.427630 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -61.283 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: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -740.810901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.810901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.544339 (E_RNA) where: Base-Base interactions energy: -520.041 where: short stacking energy: -209.762 Base-Backbone interact. energy: -0.801 local terms energy: -220.702786 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -52.455 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -675.621793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.621793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.970759 (E_RNA) where: Base-Base interactions energy: -476.249 where: short stacking energy: -186.277 Base-Backbone interact. energy: -0.859 local terms energy: -200.862300 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -620.415811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.415811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.594144 (E_RNA) where: Base-Base interactions energy: -447.161 where: short stacking energy: -181.712 Base-Backbone interact. energy: -0.515 local terms energy: -178.917249 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -47.293 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: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -560.203306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.203306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.270001 (E_RNA) where: Base-Base interactions energy: -387.025 where: short stacking energy: -144.281 Base-Backbone interact. energy: 0.259 local terms energy: -181.503288 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 8.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -885.271899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.271899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.390615 (E_RNA) where: Base-Base interactions energy: -607.075 where: short stacking energy: -262.042 Base-Backbone interact. energy: -0.815 local terms energy: -279.500933 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -61.210 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -82.602 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -871.069171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.069171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.395585 (E_RNA) where: Base-Base interactions energy: -588.103 where: short stacking energy: -253.553 Base-Backbone interact. energy: -1.476 local terms energy: -282.816817 where: bonds (distance) C4'-P energy: -54.246 bonds (distance) P-C4' energy: -54.675 flat angles C4'-P-C4' energy: -56.780 flat angles P-C4'-P energy: -41.244 tors. eta vs tors. theta energy: -75.872 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -846.338045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.338045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.553686 (E_RNA) where: Base-Base interactions energy: -578.568 where: short stacking energy: -242.389 Base-Backbone interact. energy: -0.457 local terms energy: -268.528976 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -58.883 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -68.762 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -828.806575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.806575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.158445 (E_RNA) where: Base-Base interactions energy: -569.682 where: short stacking energy: -246.133 Base-Backbone interact. energy: 0.945 local terms energy: -262.421887 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -73.153 Dist. restrs. and SS energy: 2.352 (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: 183 Temperature: 1.100000 Total energy: -783.522322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.522322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.168745 (E_RNA) where: Base-Base interactions energy: -535.154 where: short stacking energy: -208.201 Base-Backbone interact. energy: -0.250 local terms energy: -248.765076 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -59.327 flat angles P-C4'-P energy: -41.703 tors. eta vs tors. theta energy: -61.076 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: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -764.228967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.228967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.069807 (E_RNA) where: Base-Base interactions energy: -541.256 where: short stacking energy: -224.597 Base-Backbone interact. energy: -0.009 local terms energy: -223.804399 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -61.464 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: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -747.677781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.677781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.584616 (E_RNA) where: Base-Base interactions energy: -528.003 where: short stacking energy: -207.635 Base-Backbone interact. energy: -1.837 local terms energy: -218.743998 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -53.402 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -663.427563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.427563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.564106 (E_RNA) where: Base-Base interactions energy: -476.769 where: short stacking energy: -186.423 Base-Backbone interact. energy: 0.420 local terms energy: -189.214439 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -665.482467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.482467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.457849 (E_RNA) where: Base-Base interactions energy: -471.990 where: short stacking energy: -173.714 Base-Backbone interact. energy: -0.419 local terms energy: -197.049623 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -532.911314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.911314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.503746 (E_RNA) where: Base-Base interactions energy: -383.192 where: short stacking energy: -143.489 Base-Backbone interact. energy: 2.631 local terms energy: -163.943405 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 11.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -890.850128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.850128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.780672 (E_RNA) where: Base-Base interactions energy: -615.062 where: short stacking energy: -261.066 Base-Backbone interact. energy: -0.781 local terms energy: -276.938134 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -44.514 tors. eta vs tors. theta energy: -77.247 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: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -884.018462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.018462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.318505 (E_RNA) where: Base-Base interactions energy: -606.674 where: short stacking energy: -255.828 Base-Backbone interact. energy: -1.749 local terms energy: -276.896093 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -62.217 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -78.767 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -844.698591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.698591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.632085 (E_RNA) where: Base-Base interactions energy: -570.610 where: short stacking energy: -240.608 Base-Backbone interact. energy: 0.369 local terms energy: -276.390702 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -51.414 flat angles C4'-P-C4' energy: -61.667 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -75.218 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -834.937017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.937017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.450500 (E_RNA) where: Base-Base interactions energy: -590.679 where: short stacking energy: -248.717 Base-Backbone interact. energy: -0.558 local terms energy: -245.214235 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -55.275 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -66.872 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -807.387930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.387930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.259509 (E_RNA) where: Base-Base interactions energy: -555.191 where: short stacking energy: -235.271 Base-Backbone interact. energy: -1.178 local terms energy: -251.890585 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -67.777 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -769.828448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.828448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.412825 (E_RNA) where: Base-Base interactions energy: -520.154 where: short stacking energy: -213.575 Base-Backbone interact. energy: -1.138 local terms energy: -249.121222 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -63.704 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -738.893651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.893651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.141158 (E_RNA) where: Base-Base interactions energy: -515.269 where: short stacking energy: -222.330 Base-Backbone interact. energy: -1.053 local terms energy: -223.819337 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -55.567 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: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -640.269822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.269822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.093134 (E_RNA) where: Base-Base interactions energy: -472.387 where: short stacking energy: -174.932 Base-Backbone interact. energy: -0.165 local terms energy: -174.541350 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -44.844 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: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -657.909413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.909413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.530219 (E_RNA) where: Base-Base interactions energy: -432.154 where: short stacking energy: -155.158 Base-Backbone interact. energy: -2.188 local terms energy: -226.188116 where: bonds (distance) C4'-P energy: -53.165 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 2.621 (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: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -558.292676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.292676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.504323 (E_RNA) where: Base-Base interactions energy: -380.618 where: short stacking energy: -148.159 Base-Backbone interact. energy: -0.262 local terms energy: -181.623585 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -31.545 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -873.006289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.006289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.436957 (E_RNA) where: Base-Base interactions energy: -592.952 where: short stacking energy: -250.416 Base-Backbone interact. energy: -0.738 local terms energy: -280.746948 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -57.079 flat angles C4'-P-C4' energy: -60.671 flat angles P-C4'-P energy: -45.622 tors. eta vs tors. theta energy: -72.629 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: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -866.419584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.419584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.353651 (E_RNA) where: Base-Base interactions energy: -599.049 where: short stacking energy: -250.764 Base-Backbone interact. energy: -0.781 local terms energy: -268.524455 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -42.737 tors. eta vs tors. theta energy: -74.159 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -860.407937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.407937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.315255 (E_RNA) where: Base-Base interactions energy: -603.253 where: short stacking energy: -251.732 Base-Backbone interact. energy: -0.537 local terms energy: -258.525852 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -55.702 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -74.225 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -820.974506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.974506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.952677 (E_RNA) where: Base-Base interactions energy: -568.169 where: short stacking energy: -223.554 Base-Backbone interact. energy: -0.932 local terms energy: -254.851590 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -54.125 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -60.839 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -808.755671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.755671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.753276 (E_RNA) where: Base-Base interactions energy: -559.381 where: short stacking energy: -213.113 Base-Backbone interact. energy: -1.085 local terms energy: -249.287712 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -63.163 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -762.642143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.642143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.524061 (E_RNA) where: Base-Base interactions energy: -510.473 where: short stacking energy: -197.092 Base-Backbone interact. energy: -2.215 local terms energy: -250.836245 where: bonds (distance) C4'-P energy: -53.300 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -61.639 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -738.845884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.845884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.827829 (E_RNA) where: Base-Base interactions energy: -509.481 where: short stacking energy: -204.175 Base-Backbone interact. energy: -0.379 local terms energy: -229.967137 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -58.488 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: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -672.638530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.638530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.782361 (E_RNA) where: Base-Base interactions energy: -462.727 where: short stacking energy: -180.261 Base-Backbone interact. energy: -0.434 local terms energy: -211.621738 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -627.337943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.337943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.954784 (E_RNA) where: Base-Base interactions energy: -436.039 where: short stacking energy: -172.028 Base-Backbone interact. energy: 9.798 local terms energy: -206.714569 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -538.865916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.865916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.718519 (E_RNA) where: Base-Base interactions energy: -369.222 where: short stacking energy: -147.431 Base-Backbone interact. energy: 0.730 local terms energy: -183.226045 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -32.996 Dist. restrs. and SS energy: 12.853 (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: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -880.111066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.111066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.260755 (E_RNA) where: Base-Base interactions energy: -603.071 where: short stacking energy: -257.092 Base-Backbone interact. energy: -1.069 local terms energy: -277.121127 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -57.971 flat angles C4'-P-C4' energy: -55.537 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -73.764 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -843.744356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.744356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.286371 (E_RNA) where: Base-Base interactions energy: -576.684 where: short stacking energy: -242.357 Base-Backbone interact. energy: -0.428 local terms energy: -267.174199 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -56.450 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -72.583 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: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -791.192560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.192560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.121561 (E_RNA) where: Base-Base interactions energy: -541.036 where: short stacking energy: -223.151 Base-Backbone interact. energy: -0.552 local terms energy: -251.533276 where: bonds (distance) C4'-P energy: -49.314 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -61.036 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -58.989 Dist. restrs. and SS energy: 1.929 (S_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: 186 Temperature: 1.050000 Total energy: -803.511869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.511869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.326378 (E_RNA) where: Base-Base interactions energy: -562.999 where: short stacking energy: -222.071 Base-Backbone interact. energy: -1.375 local terms energy: -239.952608 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -68.049 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: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -783.366213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.366213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.858791 (E_RNA) where: Base-Base interactions energy: -544.262 where: short stacking energy: -217.120 Base-Backbone interact. energy: 0.690 local terms energy: -240.286769 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -62.723 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -757.988881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.988881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.374528 (E_RNA) where: Base-Base interactions energy: -516.956 where: short stacking energy: -203.438 Base-Backbone interact. energy: 0.665 local terms energy: -242.083047 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -62.341 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -686.589340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.589340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.726850 (E_RNA) where: Base-Base interactions energy: -482.075 where: short stacking energy: -199.253 Base-Backbone interact. energy: 3.401 local terms energy: -215.052982 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -52.498 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 7.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -740.523805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.523805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.742363 (E_RNA) where: Base-Base interactions energy: -531.074 where: short stacking energy: -216.427 Base-Backbone interact. energy: 0.616 local terms energy: -211.284475 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -61.011 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -634.271973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.271973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.082786 (E_RNA) where: Base-Base interactions energy: -430.667 where: short stacking energy: -173.852 Base-Backbone interact. energy: 0.064 local terms energy: -209.480263 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: 5.811 (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: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -508.763677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.763677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.522380 (E_RNA) where: Base-Base interactions energy: -354.437 where: short stacking energy: -137.673 Base-Backbone interact. energy: 4.122 local terms energy: -174.207363 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 15.759 (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: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -874.419302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.419302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.082990 (E_RNA) where: Base-Base interactions energy: -598.386 where: short stacking energy: -249.070 Base-Backbone interact. energy: -0.605 local terms energy: -276.092264 where: bonds (distance) C4'-P energy: -50.203 bonds (distance) P-C4' energy: -61.243 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -71.168 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -872.282996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.282996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.488788 (E_RNA) where: Base-Base interactions energy: -592.126 where: short stacking energy: -245.845 Base-Backbone interact. energy: 0.440 local terms energy: -280.802514 where: bonds (distance) C4'-P energy: -52.474 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -60.591 flat angles P-C4'-P energy: -45.256 tors. eta vs tors. theta energy: -71.283 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -844.280898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.280898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.327442 (E_RNA) where: Base-Base interactions energy: -579.297 where: short stacking energy: -235.937 Base-Backbone interact. energy: -0.400 local terms energy: -266.630060 where: bonds (distance) C4'-P energy: -51.304 bonds (distance) P-C4' energy: -58.459 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -69.063 Dist. restrs. and SS energy: 2.047 (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: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -815.410517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.410517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.998693 (E_RNA) where: Base-Base interactions energy: -555.616 where: short stacking energy: -233.882 Base-Backbone interact. energy: -0.777 local terms energy: -260.605744 where: bonds (distance) C4'-P energy: -50.162 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -71.205 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -800.570008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.570008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.013073 (E_RNA) where: Base-Base interactions energy: -548.981 where: short stacking energy: -218.987 Base-Backbone interact. energy: -0.885 local terms energy: -251.146777 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -42.479 tors. eta vs tors. theta energy: -66.236 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -723.214692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.214692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.343002 (E_RNA) where: Base-Base interactions energy: -510.538 where: short stacking energy: -208.174 Base-Backbone interact. energy: -1.232 local terms energy: -215.573103 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -58.668 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -772.267226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.267226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.903984 (E_RNA) where: Base-Base interactions energy: -546.848 where: short stacking energy: -224.179 Base-Backbone interact. energy: -0.368 local terms energy: -225.687620 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -68.643 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -757.189583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.189583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.166590 (E_RNA) where: Base-Base interactions energy: -536.656 where: short stacking energy: -207.948 Base-Backbone interact. energy: 0.547 local terms energy: -222.057311 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -64.224 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -629.225333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.225333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.432600 (E_RNA) where: Base-Base interactions energy: -442.313 where: short stacking energy: -174.628 Base-Backbone interact. energy: 1.664 local terms energy: -195.784106 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -32.715 Dist. restrs. and SS energy: 7.207 (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: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -580.455915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.455915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.556137 (E_RNA) where: Base-Base interactions energy: -402.331 where: short stacking energy: -153.027 Base-Backbone interact. energy: 3.511 local terms energy: -186.861427 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -888.425619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.425619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.881055 (E_RNA) where: Base-Base interactions energy: -607.772 where: short stacking energy: -253.173 Base-Backbone interact. energy: -2.508 local terms energy: -278.601626 where: bonds (distance) C4'-P energy: -58.018 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -43.063 tors. eta vs tors. theta energy: -77.177 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: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -857.016574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.016574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.230654 (E_RNA) where: Base-Base interactions energy: -582.961 where: short stacking energy: -251.572 Base-Backbone interact. energy: -0.833 local terms energy: -274.437294 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -78.786 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: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -854.336523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.336523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.537208 (E_RNA) where: Base-Base interactions energy: -595.278 where: short stacking energy: -240.002 Base-Backbone interact. energy: 0.017 local terms energy: -260.276200 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -56.816 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -70.408 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -819.809014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.809014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.489314 (E_RNA) where: Base-Base interactions energy: -563.300 where: short stacking energy: -225.584 Base-Backbone interact. energy: -0.313 local terms energy: -257.876376 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -68.493 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: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -804.827983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.827983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.581225 (E_RNA) where: Base-Base interactions energy: -557.395 where: short stacking energy: -230.744 Base-Backbone interact. energy: -0.304 local terms energy: -247.882401 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -64.535 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: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -718.220963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.220963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.536145 (E_RNA) where: Base-Base interactions energy: -471.657 where: short stacking energy: -194.142 Base-Backbone interact. energy: -0.048 local terms energy: -252.830173 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -56.816 flat angles C4'-P-C4' energy: -50.892 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -64.432 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -765.767320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.767320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.068136 (E_RNA) where: Base-Base interactions energy: -521.239 where: short stacking energy: -211.730 Base-Backbone interact. energy: -0.336 local terms energy: -245.492942 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -39.820 tors. eta vs tors. theta energy: -65.788 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -742.592635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.592635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.156537 (E_RNA) where: Base-Base interactions energy: -513.201 where: short stacking energy: -206.398 Base-Backbone interact. energy: 1.410 local terms energy: -231.365039 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -51.814 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -66.181 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -636.857809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.857809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.132079 (E_RNA) where: Base-Base interactions energy: -465.356 where: short stacking energy: -171.332 Base-Backbone interact. energy: 0.856 local terms energy: -178.631495 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -515.702015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.702015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.179699 (E_RNA) where: Base-Base interactions energy: -376.490 where: short stacking energy: -147.544 Base-Backbone interact. energy: 1.042 local terms energy: -151.013832 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 10.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -892.781238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.781238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.298660 (E_RNA) where: Base-Base interactions energy: -622.936 where: short stacking energy: -254.629 Base-Backbone interact. energy: -0.450 local terms energy: -269.913080 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -61.046 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -72.271 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: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -870.878852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.878852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.364008 (E_RNA) where: Base-Base interactions energy: -600.345 where: short stacking energy: -252.615 Base-Backbone interact. energy: 0.731 local terms energy: -271.749403 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -69.412 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -841.495140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.495140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.164693 (E_RNA) where: Base-Base interactions energy: -573.940 where: short stacking energy: -232.869 Base-Backbone interact. energy: -0.328 local terms energy: -268.895857 where: bonds (distance) C4'-P energy: -52.837 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -58.416 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -63.897 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -813.696664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.696664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.790784 (E_RNA) where: Base-Base interactions energy: -546.438 where: short stacking energy: -233.133 Base-Backbone interact. energy: -0.951 local terms energy: -268.401483 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -53.316 flat angles C4'-P-C4' energy: -56.891 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -71.903 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -777.172347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.172347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.595823 (E_RNA) where: Base-Base interactions energy: -531.206 where: short stacking energy: -208.466 Base-Backbone interact. energy: -1.461 local terms energy: -244.927918 where: bonds (distance) C4'-P energy: -52.813 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -63.056 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: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -768.631608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.631608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.085843 (E_RNA) where: Base-Base interactions energy: -528.203 where: short stacking energy: -208.277 Base-Backbone interact. energy: -0.437 local terms energy: -241.445832 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -66.129 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -699.078468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.078468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.811589 (E_RNA) where: Base-Base interactions energy: -477.037 where: short stacking energy: -202.237 Base-Backbone interact. energy: -0.648 local terms energy: -225.126645 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -57.137 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -748.305841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.305841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.863405 (E_RNA) where: Base-Base interactions energy: -528.768 where: short stacking energy: -227.019 Base-Backbone interact. energy: 1.713 local terms energy: -222.807695 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -58.193 Dist. restrs. and SS energy: 1.558 (S_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: 189 Temperature: 1.300000 Total energy: -637.495176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.495176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.128929 (E_RNA) where: Base-Base interactions energy: -448.598 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.257 local terms energy: -197.274213 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 8.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -593.608718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.608718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.386075 (E_RNA) where: Base-Base interactions energy: -406.005 where: short stacking energy: -169.851 Base-Backbone interact. energy: 3.934 local terms energy: -200.314872 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 8.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -894.809322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.809322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.076078 (E_RNA) where: Base-Base interactions energy: -612.588 where: short stacking energy: -259.329 Base-Backbone interact. energy: -0.387 local terms energy: -284.101197 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -61.401 flat angles P-C4'-P energy: -40.670 tors. eta vs tors. theta energy: -78.566 Dist. restrs. and SS energy: 2.267 (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: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -877.748371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.748371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.979118 (E_RNA) where: Base-Base interactions energy: -605.686 where: short stacking energy: -253.059 Base-Backbone interact. energy: -0.503 local terms energy: -271.789738 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -57.068 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -73.273 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -828.796031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.796031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.286390 (E_RNA) where: Base-Base interactions energy: -576.461 where: short stacking energy: -230.635 Base-Backbone interact. energy: -0.322 local terms energy: -252.502604 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -62.958 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -826.037508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.037508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.704355 (E_RNA) where: Base-Base interactions energy: -575.524 where: short stacking energy: -237.691 Base-Backbone interact. energy: -1.188 local terms energy: -249.992763 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -42.508 tors. eta vs tors. theta energy: -61.081 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: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -813.830054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.830054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.497541 (E_RNA) where: Base-Base interactions energy: -581.036 where: short stacking energy: -246.137 Base-Backbone interact. energy: 0.792 local terms energy: -236.253156 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -71.683 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: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -771.509740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.509740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.033097 (E_RNA) where: Base-Base interactions energy: -535.338 where: short stacking energy: -207.556 Base-Backbone interact. energy: -0.818 local terms energy: -237.876931 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -63.097 Dist. restrs. and SS energy: 2.523 (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: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -761.563400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.563400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.412141 (E_RNA) where: Base-Base interactions energy: -544.533 where: short stacking energy: -209.119 Base-Backbone interact. energy: -1.028 local terms energy: -216.851541 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -58.964 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -663.903523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.903523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.256118 (E_RNA) where: Base-Base interactions energy: -451.475 where: short stacking energy: -181.918 Base-Backbone interact. energy: -0.815 local terms energy: -217.966344 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 6.353 (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: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -653.803771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.803771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.752199 (E_RNA) where: Base-Base interactions energy: -461.055 where: short stacking energy: -184.517 Base-Backbone interact. energy: 2.333 local terms energy: -202.030218 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 6.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -597.445605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.445605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.715345 (E_RNA) where: Base-Base interactions energy: -408.159 where: short stacking energy: -153.749 Base-Backbone interact. energy: -0.670 local terms energy: -195.886301 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 7.270 (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: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -882.890611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.890611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.550427 (E_RNA) where: Base-Base interactions energy: -603.032 where: short stacking energy: -265.687 Base-Backbone interact. energy: -1.258 local terms energy: -280.259712 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -60.179 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -77.249 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -859.036153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.036153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.914874 (E_RNA) where: Base-Base interactions energy: -586.002 where: short stacking energy: -232.680 Base-Backbone interact. energy: -0.208 local terms energy: -273.704727 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -49.899 flat angles C4'-P-C4' energy: -57.858 flat angles P-C4'-P energy: -42.480 tors. eta vs tors. theta energy: -71.310 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: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -837.649190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.649190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.237549 (E_RNA) where: Base-Base interactions energy: -574.915 where: short stacking energy: -229.300 Base-Backbone interact. energy: -0.574 local terms energy: -262.748278 where: bonds (distance) C4'-P energy: -51.440 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -72.230 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: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -820.611207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.611207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.317137 (E_RNA) where: Base-Base interactions energy: -562.364 where: short stacking energy: -229.637 Base-Backbone interact. energy: -0.211 local terms energy: -258.742241 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -75.531 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: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -797.260748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.260748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.747735 (E_RNA) where: Base-Base interactions energy: -555.756 where: short stacking energy: -223.099 Base-Backbone interact. energy: -0.442 local terms energy: -242.548837 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -65.803 Dist. restrs. and SS energy: 1.487 (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: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -767.651868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.651868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.944240 (E_RNA) where: Base-Base interactions energy: -529.129 where: short stacking energy: -206.618 Base-Backbone interact. energy: -0.504 local terms energy: -238.310848 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -60.570 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: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -731.480900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.480900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.670503 (E_RNA) where: Base-Base interactions energy: -520.820 where: short stacking energy: -202.570 Base-Backbone interact. energy: -0.330 local terms energy: -211.520791 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 1.190 (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: 191 Temperature: 1.250000 Total energy: -665.145634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.145634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.415024 (E_RNA) where: Base-Base interactions energy: -481.239 where: short stacking energy: -179.346 Base-Backbone interact. energy: 0.977 local terms energy: -187.153381 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -627.237649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.237649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.861603 (E_RNA) where: Base-Base interactions energy: -426.723 where: short stacking energy: -164.108 Base-Backbone interact. energy: 0.123 local terms energy: -206.260802 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -627.024435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.024435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.287422 (E_RNA) where: Base-Base interactions energy: -442.257 where: short stacking energy: -187.426 Base-Backbone interact. energy: 2.683 local terms energy: -196.713207 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 9.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -905.266693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.266693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.492952 (E_RNA) where: Base-Base interactions energy: -620.403 where: short stacking energy: -265.897 Base-Backbone interact. energy: -1.223 local terms energy: -284.867217 where: bonds (distance) C4'-P energy: -49.355 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -61.276 flat angles P-C4'-P energy: -46.941 tors. eta vs tors. theta energy: -79.242 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -870.640098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.640098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.756219 (E_RNA) where: Base-Base interactions energy: -582.412 where: short stacking energy: -237.968 Base-Backbone interact. energy: 0.485 local terms energy: -289.829354 where: bonds (distance) C4'-P energy: -53.366 bonds (distance) P-C4' energy: -56.396 flat angles C4'-P-C4' energy: -57.165 flat angles P-C4'-P energy: -47.511 tors. eta vs tors. theta energy: -75.391 Dist. restrs. and SS energy: 1.116 (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: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -832.723646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.723646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.672681 (E_RNA) where: Base-Base interactions energy: -578.654 where: short stacking energy: -246.515 Base-Backbone interact. energy: -0.229 local terms energy: -254.790059 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -42.791 tors. eta vs tors. theta energy: -72.048 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -808.597881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.597881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.348853 (E_RNA) where: Base-Base interactions energy: -562.844 where: short stacking energy: -231.594 Base-Backbone interact. energy: -0.215 local terms energy: -246.290025 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -70.291 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: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -785.623000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.623000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.413879 (E_RNA) where: Base-Base interactions energy: -547.093 where: short stacking energy: -223.526 Base-Backbone interact. energy: 0.117 local terms energy: -239.437877 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -54.585 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -63.836 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -768.209830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.209830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.606231 (E_RNA) where: Base-Base interactions energy: -540.963 where: short stacking energy: -221.488 Base-Backbone interact. energy: -2.113 local terms energy: -225.529668 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -63.982 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -734.124148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.124148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.749417 (E_RNA) where: Base-Base interactions energy: -518.979 where: short stacking energy: -206.550 Base-Backbone interact. energy: -0.404 local terms energy: -217.201876 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -58.881 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -663.444564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.444564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.970361 (E_RNA) where: Base-Base interactions energy: -474.013 where: short stacking energy: -194.595 Base-Backbone interact. energy: -0.947 local terms energy: -201.010164 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 12.526 (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: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -654.078616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.078616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.513480 (E_RNA) where: Base-Base interactions energy: -448.126 where: short stacking energy: -185.712 Base-Backbone interact. energy: -1.397 local terms energy: -212.990991 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 8.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -628.573482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.573482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.643256 (E_RNA) where: Base-Base interactions energy: -441.183 where: short stacking energy: -177.648 Base-Backbone interact. energy: -1.305 local terms energy: -188.154934 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -890.705965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.705965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.431394 (E_RNA) where: Base-Base interactions energy: -601.965 where: short stacking energy: -269.678 Base-Backbone interact. energy: -0.458 local terms energy: -290.008001 where: bonds (distance) C4'-P energy: -55.335 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -47.124 tors. eta vs tors. theta energy: -76.635 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -875.163981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.163981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.276107 (E_RNA) where: Base-Base interactions energy: -610.067 where: short stacking energy: -244.800 Base-Backbone interact. energy: -0.558 local terms energy: -265.651150 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -75.736 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: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -839.040765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.040765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.535704 (E_RNA) where: Base-Base interactions energy: -581.596 where: short stacking energy: -237.033 Base-Backbone interact. energy: -0.302 local terms energy: -257.636773 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -68.070 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -811.148035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.148035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.758762 (E_RNA) where: Base-Base interactions energy: -576.091 where: short stacking energy: -243.244 Base-Backbone interact. energy: 1.083 local terms energy: -237.751199 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -64.731 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -790.575171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.575171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.265952 (E_RNA) where: Base-Base interactions energy: -544.376 where: short stacking energy: -219.396 Base-Backbone interact. energy: -0.486 local terms energy: -247.403964 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -70.496 Dist. restrs. and SS energy: 1.691 (S_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: 193 Temperature: 1.150000 Total energy: -809.458788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.458788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.702060 (E_RNA) where: Base-Base interactions energy: -560.838 where: short stacking energy: -228.726 Base-Backbone interact. energy: -0.411 local terms energy: -249.453130 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -37.971 tors. eta vs tors. theta energy: -65.784 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -731.349845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.349845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.102914 (E_RNA) where: Base-Base interactions energy: -505.359 where: short stacking energy: -199.416 Base-Backbone interact. energy: -0.717 local terms energy: -227.026408 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -57.533 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -55.534 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -692.242528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.242528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.650532 (E_RNA) where: Base-Base interactions energy: -495.979 where: short stacking energy: -194.783 Base-Backbone interact. energy: -0.515 local terms energy: -197.156657 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -53.770 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -630.948727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.948727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.281256 (E_RNA) where: Base-Base interactions energy: -440.756 where: short stacking energy: -166.135 Base-Backbone interact. energy: 1.127 local terms energy: -197.652256 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 6.333 (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: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -613.012699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.012699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.039619 (E_RNA) where: Base-Base interactions energy: -436.936 where: short stacking energy: -170.362 Base-Backbone interact. energy: 0.376 local terms energy: -183.325810 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -877.911276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.911276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.125702 (E_RNA) where: Base-Base interactions energy: -597.946 where: short stacking energy: -263.530 Base-Backbone interact. energy: -0.078 local terms energy: -282.102156 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -53.397 flat angles C4'-P-C4' energy: -65.014 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -77.589 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -875.896925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.896925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.967604 (E_RNA) where: Base-Base interactions energy: -597.322 where: short stacking energy: -243.591 Base-Backbone interact. energy: 0.076 local terms energy: -279.721623 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -42.780 tors. eta vs tors. theta energy: -72.622 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -828.403948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.403948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.898668 (E_RNA) where: Base-Base interactions energy: -576.681 where: short stacking energy: -243.068 Base-Backbone interact. energy: -1.276 local terms energy: -250.941808 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -67.000 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -804.674007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.674007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.943202 (E_RNA) where: Base-Base interactions energy: -555.683 where: short stacking energy: -225.922 Base-Backbone interact. energy: 0.291 local terms energy: -250.551493 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -66.685 Dist. restrs. and SS energy: 1.269 (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: 194 Temperature: 1.100000 Total energy: -799.327599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.327599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.344748 (E_RNA) where: Base-Base interactions energy: -557.119 where: short stacking energy: -214.686 Base-Backbone interact. energy: -1.456 local terms energy: -241.770108 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -61.058 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: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -780.735362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.735362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.327940 (E_RNA) where: Base-Base interactions energy: -530.325 where: short stacking energy: -222.727 Base-Backbone interact. energy: 4.416 local terms energy: -255.419236 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -54.805 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -44.254 tors. eta vs tors. theta energy: -64.037 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -748.906574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.906574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.904739 (E_RNA) where: Base-Base interactions energy: -538.225 where: short stacking energy: -212.825 Base-Backbone interact. energy: -0.268 local terms energy: -211.411605 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -703.337877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.337877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.044138 (E_RNA) where: Base-Base interactions energy: -476.835 where: short stacking energy: -192.547 Base-Backbone interact. energy: 1.906 local terms energy: -234.115658 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -52.778 Dist. restrs. and SS energy: 5.706 (S_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: 194 Temperature: 1.300000 Total energy: -629.623360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.623360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.199163 (E_RNA) where: Base-Base interactions energy: -439.106 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.042 local terms energy: -196.256160 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 5.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -633.366641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.366641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.065274 (E_RNA) where: Base-Base interactions energy: -442.158 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.721 local terms energy: -192.185596 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 1.699 (S_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: 195 Temperature: 0.900000 Total energy: -854.908654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.908654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.502327 (E_RNA) where: Base-Base interactions energy: -588.370 where: short stacking energy: -243.876 Base-Backbone interact. energy: -0.999 local terms energy: -266.132770 where: bonds (distance) C4'-P energy: -54.553 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -56.376 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -71.293 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: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -862.540619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.540619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.455774 (E_RNA) where: Base-Base interactions energy: -587.400 where: short stacking energy: -235.888 Base-Backbone interact. energy: -0.092 local terms energy: -276.963954 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -58.131 flat angles P-C4'-P energy: -49.090 tors. eta vs tors. theta energy: -73.251 Dist. restrs. and SS energy: 1.915 (S_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: 195 Temperature: 1.000000 Total energy: -866.243724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.243724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.191723 (E_RNA) where: Base-Base interactions energy: -608.067 where: short stacking energy: -247.162 Base-Backbone interact. energy: -0.428 local terms energy: -260.696494 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -60.007 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -73.617 Dist. restrs. and SS energy: 2.948 (S_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: 195 Temperature: 1.050000 Total energy: -813.138240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.138240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.920537 (E_RNA) where: Base-Base interactions energy: -558.536 where: short stacking energy: -217.321 Base-Backbone interact. energy: 0.535 local terms energy: -256.919012 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -57.563 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -65.323 Dist. restrs. and SS energy: 1.782 (S_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: 195 Temperature: 1.100000 Total energy: -800.598905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.598905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.209982 (E_RNA) where: Base-Base interactions energy: -571.821 where: short stacking energy: -248.078 Base-Backbone interact. energy: -0.371 local terms energy: -229.017914 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -68.005 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -765.886770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.886770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.903876 (E_RNA) where: Base-Base interactions energy: -535.735 where: short stacking energy: -218.417 Base-Backbone interact. energy: -0.888 local terms energy: -230.281360 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -62.247 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: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -800.610056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.610056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.521957 (E_RNA) where: Base-Base interactions energy: -548.438 where: short stacking energy: -210.154 Base-Backbone interact. energy: -1.197 local terms energy: -251.886402 where: bonds (distance) C4'-P energy: -49.382 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -40.316 tors. eta vs tors. theta energy: -69.320 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -701.289933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.289933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.070367 (E_RNA) where: Base-Base interactions energy: -490.836 where: short stacking energy: -193.799 Base-Backbone interact. energy: -0.751 local terms energy: -213.483131 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -642.339672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.339672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.978410 (E_RNA) where: Base-Base interactions energy: -445.482 where: short stacking energy: -159.921 Base-Backbone interact. energy: 0.424 local terms energy: -202.920786 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -615.080612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.080612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.101520 (E_RNA) where: Base-Base interactions energy: -443.385 where: short stacking energy: -169.718 Base-Backbone interact. energy: 0.761 local terms energy: -179.477698 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 7.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -877.073135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.073135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.260693 (E_RNA) where: Base-Base interactions energy: -599.132 where: short stacking energy: -245.663 Base-Backbone interact. energy: -2.031 local terms energy: -277.991345 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -40.409 tors. eta vs tors. theta energy: -73.143 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -870.146102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.146102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.414963 (E_RNA) where: Base-Base interactions energy: -605.691 where: short stacking energy: -259.323 Base-Backbone interact. energy: -0.498 local terms energy: -264.226203 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -59.869 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -77.804 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: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -865.595866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.595866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.523871 (E_RNA) where: Base-Base interactions energy: -590.222 where: short stacking energy: -250.584 Base-Backbone interact. energy: -1.187 local terms energy: -275.114538 where: bonds (distance) C4'-P energy: -57.837 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -62.571 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -76.686 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -839.261825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.261825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.380745 (E_RNA) where: Base-Base interactions energy: -578.034 where: short stacking energy: -236.961 Base-Backbone interact. energy: -0.478 local terms energy: -262.868889 where: bonds (distance) C4'-P energy: -51.222 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -41.860 tors. eta vs tors. theta energy: -68.020 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -811.871827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.871827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.077014 (E_RNA) where: Base-Base interactions energy: -561.312 where: short stacking energy: -243.299 Base-Backbone interact. energy: -1.225 local terms energy: -251.540207 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -37.779 tors. eta vs tors. theta energy: -77.058 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -775.026878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.026878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.424281 (E_RNA) where: Base-Base interactions energy: -550.721 where: short stacking energy: -231.064 Base-Backbone interact. energy: -0.851 local terms energy: -223.851788 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -63.042 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: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -772.856583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.856583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.029590 (E_RNA) where: Base-Base interactions energy: -543.296 where: short stacking energy: -221.608 Base-Backbone interact. energy: -0.449 local terms energy: -230.284405 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -38.334 tors. eta vs tors. theta energy: -61.504 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -688.418970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.418970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.615828 (E_RNA) where: Base-Base interactions energy: -486.683 where: short stacking energy: -192.302 Base-Backbone interact. energy: 0.341 local terms energy: -204.273842 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -45.174 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: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -634.021500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.021500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.513138 (E_RNA) where: Base-Base interactions energy: -446.926 where: short stacking energy: -166.405 Base-Backbone interact. energy: 0.942 local terms energy: -191.529277 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -614.819636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.819636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.431721 (E_RNA) where: Base-Base interactions energy: -438.348 where: short stacking energy: -174.076 Base-Backbone interact. energy: 0.106 local terms energy: -182.298303 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -876.251225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.251225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.429020 (E_RNA) where: Base-Base interactions energy: -614.472 where: short stacking energy: -250.802 Base-Backbone interact. energy: -0.145 local terms energy: -262.811850 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -59.668 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -71.518 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -870.000146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.000146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.212786 (E_RNA) where: Base-Base interactions energy: -615.574 where: short stacking energy: -242.635 Base-Backbone interact. energy: -2.030 local terms energy: -252.607985 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -41.927 tors. eta vs tors. theta energy: -68.999 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -848.714784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.714784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.633876 (E_RNA) where: Base-Base interactions energy: -584.704 where: short stacking energy: -246.769 Base-Backbone interact. energy: -0.457 local terms energy: -264.472312 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -54.545 flat angles C4'-P-C4' energy: -56.191 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -73.125 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: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -813.933159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.933159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.075695 (E_RNA) where: Base-Base interactions energy: -565.512 where: short stacking energy: -247.712 Base-Backbone interact. energy: -1.178 local terms energy: -249.385253 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -69.275 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -819.207567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.207567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.946157 (E_RNA) where: Base-Base interactions energy: -575.528 where: short stacking energy: -218.838 Base-Backbone interact. energy: -0.626 local terms energy: -244.792061 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -56.264 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -64.853 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -758.680034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.680034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.796680 (E_RNA) where: Base-Base interactions energy: -527.023 where: short stacking energy: -209.121 Base-Backbone interact. energy: -1.105 local terms energy: -231.668826 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -56.445 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -732.332895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.332895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.279905 (E_RNA) where: Base-Base interactions energy: -513.551 where: short stacking energy: -196.524 Base-Backbone interact. energy: -0.313 local terms energy: -219.415979 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -56.450 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: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -687.810240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.810240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.570813 (E_RNA) where: Base-Base interactions energy: -485.829 where: short stacking energy: -190.228 Base-Backbone interact. energy: -0.931 local terms energy: -204.811363 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 3.761 (S_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: 197 Temperature: 1.300000 Total energy: -641.712875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.712875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.872995 (E_RNA) where: Base-Base interactions energy: -439.016 where: short stacking energy: -177.779 Base-Backbone interact. energy: -0.275 local terms energy: -204.581862 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -46.799 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: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -566.049563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.049563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.155774 (E_RNA) where: Base-Base interactions energy: -412.586 where: short stacking energy: -153.639 Base-Backbone interact. energy: 0.913 local terms energy: -160.721362 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -914.014654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.014654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.871956 (E_RNA) where: Base-Base interactions energy: -628.504 where: short stacking energy: -259.242 Base-Backbone interact. energy: -0.021 local terms energy: -287.346482 where: bonds (distance) C4'-P energy: -52.947 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -62.863 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -79.705 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -884.056386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.056386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.084922 (E_RNA) where: Base-Base interactions energy: -609.809 where: short stacking energy: -240.297 Base-Backbone interact. energy: -0.194 local terms energy: -276.081908 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -43.602 tors. eta vs tors. theta energy: -78.894 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -849.976150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.976150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.563800 (E_RNA) where: Base-Base interactions energy: -584.143 where: short stacking energy: -257.448 Base-Backbone interact. energy: 0.050 local terms energy: -266.471254 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -78.962 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: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -816.773141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.773141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.750021 (E_RNA) where: Base-Base interactions energy: -579.057 where: short stacking energy: -242.442 Base-Backbone interact. energy: -0.068 local terms energy: -238.625286 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -65.786 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. 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: -788.876730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.876730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.351833 (E_RNA) where: Base-Base interactions energy: -557.837 where: short stacking energy: -217.308 Base-Backbone interact. energy: -0.191 local terms energy: -231.324127 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -64.005 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -793.876964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.876964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.392128 (E_RNA) where: Base-Base interactions energy: -542.699 where: short stacking energy: -204.573 Base-Backbone interact. energy: 0.087 local terms energy: -251.780249 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -58.135 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -58.482 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: 198 Temperature: 1.200000 Total energy: -740.073647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.073647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.932012 (E_RNA) where: Base-Base interactions energy: -490.136 where: short stacking energy: -201.307 Base-Backbone interact. energy: -0.677 local terms energy: -250.119304 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -59.011 flat angles C4'-P-C4' energy: -58.150 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -56.409 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -697.792305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.792305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.327157 (E_RNA) where: Base-Base interactions energy: -472.164 where: short stacking energy: -190.037 Base-Backbone interact. energy: 0.218 local terms energy: -227.380563 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -41.099 tors. eta vs tors. theta energy: -57.523 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: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -599.829343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.829343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.331309 (E_RNA) where: Base-Base interactions energy: -418.163 where: short stacking energy: -182.800 Base-Backbone interact. energy: -1.442 local terms energy: -187.708732 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -615.350779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.350779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.355219 (E_RNA) where: Base-Base interactions energy: -424.769 where: short stacking energy: -174.244 Base-Backbone interact. energy: -1.874 local terms energy: -193.740636 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -909.856911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.856911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.773887 (E_RNA) where: Base-Base interactions energy: -631.490 where: short stacking energy: -249.776 Base-Backbone interact. energy: -0.404 local terms energy: -279.880062 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -54.433 flat angles C4'-P-C4' energy: -59.285 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -72.255 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -860.154439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.154439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.442102 (E_RNA) where: Base-Base interactions energy: -601.706 where: short stacking energy: -262.574 Base-Backbone interact. energy: -3.995 local terms energy: -254.741327 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -55.404 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -78.923 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -818.808538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.808538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.912066 (E_RNA) where: Base-Base interactions energy: -555.935 where: short stacking energy: -222.863 Base-Backbone interact. energy: -0.438 local terms energy: -264.539271 where: bonds (distance) C4'-P energy: -53.909 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -63.067 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -65.418 Dist. restrs. and SS energy: 2.104 (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: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -807.512925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.512925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.151757 (E_RNA) where: Base-Base interactions energy: -544.551 where: short stacking energy: -235.408 Base-Backbone interact. energy: -0.214 local terms energy: -263.387118 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -70.378 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -783.050059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.050059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.022970 (E_RNA) where: Base-Base interactions energy: -552.232 where: short stacking energy: -208.937 Base-Backbone interact. energy: -1.050 local terms energy: -230.740595 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -60.866 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -762.179226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.179226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.982308 (E_RNA) where: Base-Base interactions energy: -536.148 where: short stacking energy: -222.302 Base-Backbone interact. energy: -0.438 local terms energy: -226.396228 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -61.859 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -750.691852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.691852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.445833 (E_RNA) where: Base-Base interactions energy: -519.984 where: short stacking energy: -205.225 Base-Backbone interact. energy: 0.296 local terms energy: -231.757885 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -65.532 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: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -663.178166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.178166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.436423 (E_RNA) where: Base-Base interactions energy: -460.649 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.276 local terms energy: -204.919310 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -655.739414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.739414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.556785 (E_RNA) where: Base-Base interactions energy: -453.538 where: short stacking energy: -170.662 Base-Backbone interact. energy: -0.508 local terms energy: -203.510388 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -612.146169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.146169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.574274 (E_RNA) where: Base-Base interactions energy: -430.304 where: short stacking energy: -152.922 Base-Backbone interact. energy: -0.108 local terms energy: -188.161711 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 6.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -896.732748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.732748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.878458 (E_RNA) where: Base-Base interactions energy: -637.062 where: short stacking energy: -264.711 Base-Backbone interact. energy: -0.443 local terms energy: -260.373978 where: bonds (distance) C4'-P energy: -51.941 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -74.338 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: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -859.925478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.925478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.052342 (E_RNA) where: Base-Base interactions energy: -587.981 where: short stacking energy: -246.147 Base-Backbone interact. energy: -0.433 local terms energy: -272.638605 where: bonds (distance) C4'-P energy: -56.971 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -57.329 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -74.991 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -811.621056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.621056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.157692 (E_RNA) where: Base-Base interactions energy: -574.393 where: short stacking energy: -241.638 Base-Backbone interact. energy: -0.343 local terms energy: -237.421563 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -62.576 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: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -799.826226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.826226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.830775 (E_RNA) where: Base-Base interactions energy: -542.053 where: short stacking energy: -213.876 Base-Backbone interact. energy: -0.638 local terms energy: -258.140570 where: bonds (distance) C4'-P energy: -58.778 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -52.559 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -58.666 Dist. restrs. and SS energy: 1.005 (S_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: 200 Temperature: 1.100000 Total energy: -768.817955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.817955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.005035 (E_RNA) where: Base-Base interactions energy: -536.652 where: short stacking energy: -223.746 Base-Backbone interact. energy: -0.823 local terms energy: -232.530147 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -62.166 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: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -791.695445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.695445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.843660 (E_RNA) where: Base-Base interactions energy: -552.726 where: short stacking energy: -208.556 Base-Backbone interact. energy: -0.969 local terms energy: -239.148626 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -56.438 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -61.950 Dist. restrs. and SS energy: 1.148 (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: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -743.104567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.104567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.443992 (E_RNA) where: Base-Base interactions energy: -510.746 where: short stacking energy: -199.020 Base-Backbone interact. energy: -2.093 local terms energy: -230.604999 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -44.588 tors. eta vs tors. theta energy: -54.105 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: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -646.622861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.622861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.260080 (E_RNA) where: Base-Base interactions energy: -432.899 where: short stacking energy: -176.555 Base-Backbone interact. energy: 1.966 local terms energy: -220.327185 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 4.637 (S_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: 200 Temperature: 1.300000 Total energy: -653.588868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.588868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.489690 (E_RNA) where: Base-Base interactions energy: -469.208 where: short stacking energy: -197.723 Base-Backbone interact. energy: -0.517 local terms energy: -191.764174 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 7.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -595.943331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.943331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.764577 (E_RNA) where: Base-Base interactions energy: -431.738 where: short stacking energy: -162.264 Base-Backbone interact. energy: -0.541 local terms energy: -169.486296 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 5.821 (S_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: 201 Temperature: 0.900000 Total energy: -899.668963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.668963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.311862 (E_RNA) where: Base-Base interactions energy: -616.582 where: short stacking energy: -264.251 Base-Backbone interact. energy: -0.423 local terms energy: -283.307141 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -54.979 flat angles C4'-P-C4' energy: -60.591 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -79.592 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: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -866.978506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.978506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.677810 (E_RNA) where: Base-Base interactions energy: -609.748 where: short stacking energy: -249.951 Base-Backbone interact. energy: -0.145 local terms energy: -258.784585 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -40.826 tors. eta vs tors. theta energy: -72.819 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -828.767897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.767897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.321676 (E_RNA) where: Base-Base interactions energy: -580.993 where: short stacking energy: -229.730 Base-Backbone interact. energy: -0.171 local terms energy: -248.157826 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -67.907 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -796.089734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.089734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.178054 (E_RNA) where: Base-Base interactions energy: -555.939 where: short stacking energy: -222.710 Base-Backbone interact. energy: 1.396 local terms energy: -242.635233 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -64.353 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -795.113896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.113896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.806837 (E_RNA) where: Base-Base interactions energy: -553.233 where: short stacking energy: -219.794 Base-Backbone interact. energy: -0.707 local terms energy: -241.866956 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -61.976 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: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -797.844941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.844941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.565489 (E_RNA) where: Base-Base interactions energy: -549.034 where: short stacking energy: -232.120 Base-Backbone interact. energy: -0.709 local terms energy: -249.822715 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -56.772 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -73.685 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: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -767.943096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.943096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.545947 (E_RNA) where: Base-Base interactions energy: -551.587 where: short stacking energy: -209.023 Base-Backbone interact. energy: -1.435 local terms energy: -215.523621 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -63.106 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: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -677.054931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.054931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.796646 (E_RNA) where: Base-Base interactions energy: -470.763 where: short stacking energy: -180.816 Base-Backbone interact. energy: 1.020 local terms energy: -209.053675 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -48.671 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: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -652.256582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.256582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.036502 (E_RNA) where: Base-Base interactions energy: -465.994 where: short stacking energy: -191.015 Base-Backbone interact. energy: -1.313 local terms energy: -188.729649 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -610.439675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.439675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.826663 (E_RNA) where: Base-Base interactions energy: -427.642 where: short stacking energy: -173.807 Base-Backbone interact. energy: -1.631 local terms energy: -192.552952 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 11.387 (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: 202 Temperature: 0.900000 Total energy: -890.411363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.411363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.700022 (E_RNA) where: Base-Base interactions energy: -623.983 where: short stacking energy: -249.100 Base-Backbone interact. energy: -0.516 local terms energy: -267.201642 where: bonds (distance) C4'-P energy: -53.668 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -55.030 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -74.050 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -869.041537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.041537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.957417 (E_RNA) where: Base-Base interactions energy: -598.440 where: short stacking energy: -247.395 Base-Backbone interact. energy: -0.240 local terms energy: -272.277237 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -54.340 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -45.442 tors. eta vs tors. theta energy: -69.783 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -835.089411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.089411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.615351 (E_RNA) where: Base-Base interactions energy: -583.681 where: short stacking energy: -244.887 Base-Backbone interact. energy: -1.112 local terms energy: -250.822962 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -40.679 tors. eta vs tors. theta energy: -68.569 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: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -825.756387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.756387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.737844 (E_RNA) where: Base-Base interactions energy: -575.445 where: short stacking energy: -237.050 Base-Backbone interact. energy: -0.330 local terms energy: -250.963359 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -57.450 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -70.221 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -806.075347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.075347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.347293 (E_RNA) where: Base-Base interactions energy: -553.573 where: short stacking energy: -218.675 Base-Backbone interact. energy: 0.399 local terms energy: -253.173794 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -42.408 tors. eta vs tors. theta energy: -60.903 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: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -807.095312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.095312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.919199 (E_RNA) where: Base-Base interactions energy: -568.237 where: short stacking energy: -242.719 Base-Backbone interact. energy: -0.813 local terms energy: -238.869258 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -73.315 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -724.669918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.669918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.928882 (E_RNA) where: Base-Base interactions energy: -490.971 where: short stacking energy: -180.023 Base-Backbone interact. energy: -0.566 local terms energy: -236.391753 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -65.293 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -720.635961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.635961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.304139 (E_RNA) where: Base-Base interactions energy: -511.840 where: short stacking energy: -193.144 Base-Backbone interact. energy: -0.035 local terms energy: -209.429699 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -49.599 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: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -637.341690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.341690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.265204 (E_RNA) where: Base-Base interactions energy: -441.122 where: short stacking energy: -163.829 Base-Backbone interact. energy: 2.215 local terms energy: -201.357745 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 2.924 (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: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -592.421079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.421079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.871494 (E_RNA) where: Base-Base interactions energy: -403.806 where: short stacking energy: -157.014 Base-Backbone interact. energy: 0.949 local terms energy: -196.014609 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -34.490 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -890.839479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.839479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.617635 (E_RNA) where: Base-Base interactions energy: -615.822 where: short stacking energy: -269.802 Base-Backbone interact. energy: -0.125 local terms energy: -275.670760 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -43.419 tors. eta vs tors. theta energy: -83.799 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: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -854.500892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.500892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.153731 (E_RNA) where: Base-Base interactions energy: -585.332 where: short stacking energy: -262.815 Base-Backbone interact. energy: 0.257 local terms energy: -271.184697 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -81.980 Dist. restrs. and SS energy: 1.653 (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: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -830.512589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.512589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.730113 (E_RNA) where: Base-Base interactions energy: -576.484 where: short stacking energy: -239.660 Base-Backbone interact. energy: -1.691 local terms energy: -253.555187 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -58.056 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -70.493 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -816.726702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.726702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.294982 (E_RNA) where: Base-Base interactions energy: -569.312 where: short stacking energy: -234.017 Base-Backbone interact. energy: -1.191 local terms energy: -246.791799 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -62.786 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -790.268242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.268242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.942507 (E_RNA) where: Base-Base interactions energy: -550.057 where: short stacking energy: -220.450 Base-Backbone interact. energy: -0.939 local terms energy: -239.946300 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -52.835 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -55.116 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -779.635777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.635777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.200751 (E_RNA) where: Base-Base interactions energy: -563.543 where: short stacking energy: -226.394 Base-Backbone interact. energy: 0.155 local terms energy: -216.812465 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -61.965 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: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -721.227611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.227611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.890870 (E_RNA) where: Base-Base interactions energy: -497.245 where: short stacking energy: -199.575 Base-Backbone interact. energy: 0.748 local terms energy: -227.393794 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -64.025 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -750.252166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.252166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.384346 (E_RNA) where: Base-Base interactions energy: -522.845 where: short stacking energy: -207.035 Base-Backbone interact. energy: -1.407 local terms energy: -227.132042 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -56.585 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -608.615706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.615706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.557925 (E_RNA) where: Base-Base interactions energy: -431.191 where: short stacking energy: -154.099 Base-Backbone interact. energy: -0.987 local terms energy: -182.379675 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -611.813001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.813001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.635152 (E_RNA) where: Base-Base interactions energy: -439.388 where: short stacking energy: -154.908 Base-Backbone interact. energy: 2.290 local terms energy: -184.537160 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 9.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -892.194029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.194029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.578090 (E_RNA) where: Base-Base interactions energy: -611.878 where: short stacking energy: -261.484 Base-Backbone interact. energy: -1.076 local terms energy: -279.624185 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -49.642 flat angles C4'-P-C4' energy: -59.076 flat angles P-C4'-P energy: -46.368 tors. eta vs tors. theta energy: -77.434 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -883.712815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.712815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.878916 (E_RNA) where: Base-Base interactions energy: -596.938 where: short stacking energy: -258.626 Base-Backbone interact. energy: -0.091 local terms energy: -287.850140 where: bonds (distance) C4'-P energy: -57.769 bonds (distance) P-C4' energy: -56.680 flat angles C4'-P-C4' energy: -59.298 flat angles P-C4'-P energy: -38.193 tors. eta vs tors. theta energy: -75.911 Dist. restrs. and SS energy: 1.166 (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: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -828.905799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.905799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.273739 (E_RNA) where: Base-Base interactions energy: -583.669 where: short stacking energy: -235.443 Base-Backbone interact. energy: -1.181 local terms energy: -244.424083 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -63.804 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: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -821.003929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.003929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.263875 (E_RNA) where: Base-Base interactions energy: -579.704 where: short stacking energy: -243.444 Base-Backbone interact. energy: 0.720 local terms energy: -243.279297 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -70.561 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -814.634568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.634568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.280322 (E_RNA) where: Base-Base interactions energy: -558.704 where: short stacking energy: -221.394 Base-Backbone interact. energy: -0.291 local terms energy: -256.286047 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -53.911 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -62.150 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: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -815.851155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.851155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.382773 (E_RNA) where: Base-Base interactions energy: -564.054 where: short stacking energy: -221.633 Base-Backbone interact. energy: -1.216 local terms energy: -251.113442 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -43.658 tors. eta vs tors. theta energy: -65.551 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: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -765.165275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.165275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.032867 (E_RNA) where: Base-Base interactions energy: -530.161 where: short stacking energy: -212.416 Base-Backbone interact. energy: -0.483 local terms energy: -236.388688 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -66.720 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -681.130799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.130799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.457909 (E_RNA) where: Base-Base interactions energy: -460.094 where: short stacking energy: -182.883 Base-Backbone interact. energy: -0.274 local terms energy: -224.090553 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -52.300 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -643.539858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.539858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.424310 (E_RNA) where: Base-Base interactions energy: -442.073 where: short stacking energy: -168.158 Base-Backbone interact. energy: -1.072 local terms energy: -203.279192 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -601.830174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.830174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.600025 (E_RNA) where: Base-Base interactions energy: -441.851 where: short stacking energy: -168.714 Base-Backbone interact. energy: -0.376 local terms energy: -161.372951 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -904.209870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.209870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.766356 (E_RNA) where: Base-Base interactions energy: -613.493 where: short stacking energy: -252.494 Base-Backbone interact. energy: -0.594 local terms energy: -290.678675 where: bonds (distance) C4'-P energy: -53.860 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -58.799 flat angles P-C4'-P energy: -44.613 tors. eta vs tors. theta energy: -77.378 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: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -865.848673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.848673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.249221 (E_RNA) where: Base-Base interactions energy: -589.291 where: short stacking energy: -255.124 Base-Backbone interact. energy: -0.133 local terms energy: -278.824641 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -61.297 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -78.951 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -820.680921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.680921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.201384 (E_RNA) where: Base-Base interactions energy: -577.934 where: short stacking energy: -228.122 Base-Backbone interact. energy: -1.316 local terms energy: -241.950617 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -62.562 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -55.757 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: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -832.031010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.031010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.337816 (E_RNA) where: Base-Base interactions energy: -579.873 where: short stacking energy: -240.107 Base-Backbone interact. energy: -0.144 local terms energy: -252.320436 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -71.588 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -801.305613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.305613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.407331 (E_RNA) where: Base-Base interactions energy: -549.718 where: short stacking energy: -230.281 Base-Backbone interact. energy: -0.915 local terms energy: -251.774481 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -66.493 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -779.989991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.989991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.145434 (E_RNA) where: Base-Base interactions energy: -536.702 where: short stacking energy: -215.702 Base-Backbone interact. energy: -0.757 local terms energy: -243.686748 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -57.405 Dist. restrs. and SS energy: 1.155 (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: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -756.422541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.422541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.287058 (E_RNA) where: Base-Base interactions energy: -524.647 where: short stacking energy: -203.550 Base-Backbone interact. energy: 2.560 local terms energy: -235.200092 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -60.122 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: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -698.882007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.882007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.484482 (E_RNA) where: Base-Base interactions energy: -476.903 where: short stacking energy: -190.145 Base-Backbone interact. energy: -1.003 local terms energy: -223.578959 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -54.097 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -631.324374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.324374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.677886 (E_RNA) where: Base-Base interactions energy: -443.101 where: short stacking energy: -154.585 Base-Backbone interact. energy: 2.392 local terms energy: -191.968539 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -42.433 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -574.428401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.428401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.683262 (E_RNA) where: Base-Base interactions energy: -400.198 where: short stacking energy: -152.381 Base-Backbone interact. energy: 1.919 local terms energy: -180.404128 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -916.388952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.388952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.692421 (E_RNA) where: Base-Base interactions energy: -639.947 where: short stacking energy: -258.719 Base-Backbone interact. energy: -0.329 local terms energy: -277.415932 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -56.197 flat angles P-C4'-P energy: -45.803 tors. eta vs tors. theta energy: -77.277 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -860.207889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.207889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.109278 (E_RNA) where: Base-Base interactions energy: -590.749 where: short stacking energy: -252.234 Base-Backbone interact. energy: 2.087 local terms energy: -273.447393 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -55.519 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -73.283 Dist. restrs. and SS energy: 1.901 (S_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: -837.789447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.789447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.351237 (E_RNA) where: Base-Base interactions energy: -581.269 where: short stacking energy: -252.097 Base-Backbone interact. energy: -0.899 local terms energy: -256.183677 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -74.351 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -792.711664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.711664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.007300 (E_RNA) where: Base-Base interactions energy: -563.881 where: short stacking energy: -219.133 Base-Backbone interact. energy: -0.803 local terms energy: -228.323318 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -58.424 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: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -788.475276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.475276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.900356 (E_RNA) where: Base-Base interactions energy: -557.636 where: short stacking energy: -226.921 Base-Backbone interact. energy: 0.227 local terms energy: -231.491092 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -67.982 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -770.338175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.338175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.280808 (E_RNA) where: Base-Base interactions energy: -517.657 where: short stacking energy: -201.273 Base-Backbone interact. energy: -0.366 local terms energy: -253.257659 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -56.152 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -39.905 tors. eta vs tors. theta energy: -54.659 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -740.813497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.813497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.175817 (E_RNA) where: Base-Base interactions energy: -523.933 where: short stacking energy: -203.286 Base-Backbone interact. energy: -1.109 local terms energy: -216.133919 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -61.093 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: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -655.706284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.706284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.912477 (E_RNA) where: Base-Base interactions energy: -460.958 where: short stacking energy: -171.318 Base-Backbone interact. energy: 0.879 local terms energy: -198.833058 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -646.777569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.777569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.051469 (E_RNA) where: Base-Base interactions energy: -471.344 where: short stacking energy: -180.327 Base-Backbone interact. energy: -1.587 local terms energy: -176.120012 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -590.854029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.854029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.011784 (E_RNA) where: Base-Base interactions energy: -414.843 where: short stacking energy: -156.972 Base-Backbone interact. energy: 1.341 local terms energy: -181.509729 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -21.859 Dist. restrs. and SS energy: 4.158 (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: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -907.525564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.525564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.986667 (E_RNA) where: Base-Base interactions energy: -622.835 where: short stacking energy: -253.520 Base-Backbone interact. energy: -0.110 local terms energy: -285.041739 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -61.559 flat angles C4'-P-C4' energy: -61.002 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -74.905 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -873.693696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.693696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.834334 (E_RNA) where: Base-Base interactions energy: -588.995 where: short stacking energy: -254.538 Base-Backbone interact. energy: -2.093 local terms energy: -283.746625 where: bonds (distance) C4'-P energy: -58.785 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -55.005 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -81.564 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: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -856.955616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.955616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.710890 (E_RNA) where: Base-Base interactions energy: -579.864 where: short stacking energy: -233.178 Base-Backbone interact. energy: -0.110 local terms energy: -277.736344 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -58.828 flat angles P-C4'-P energy: -46.135 tors. eta vs tors. theta energy: -76.612 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -804.697035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.697035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.346401 (E_RNA) where: Base-Base interactions energy: -557.161 where: short stacking energy: -223.554 Base-Backbone interact. energy: -2.648 local terms energy: -245.538001 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -59.811 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -63.842 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: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -783.743716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.743716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.443469 (E_RNA) where: Base-Base interactions energy: -550.370 where: short stacking energy: -219.350 Base-Backbone interact. energy: -0.960 local terms energy: -234.113156 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -66.644 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: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -773.877087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.877087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.279632 (E_RNA) where: Base-Base interactions energy: -552.283 where: short stacking energy: -212.944 Base-Backbone interact. energy: -0.487 local terms energy: -222.509487 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -54.206 Dist. restrs. and SS energy: 1.403 (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: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -744.299854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.299854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.668266 (E_RNA) where: Base-Base interactions energy: -524.240 where: short stacking energy: -212.116 Base-Backbone interact. energy: -1.084 local terms energy: -219.343650 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -60.964 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: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -690.691759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.691759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.777278 (E_RNA) where: Base-Base interactions energy: -490.487 where: short stacking energy: -194.470 Base-Backbone interact. energy: -0.677 local terms energy: -202.612853 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 3.086 (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: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -643.709783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.709783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.971765 (E_RNA) where: Base-Base interactions energy: -458.080 where: short stacking energy: -180.465 Base-Backbone interact. energy: -1.334 local terms energy: -191.557606 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 7.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -584.186984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.186984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.573661 (E_RNA) where: Base-Base interactions energy: -423.732 where: short stacking energy: -169.565 Base-Backbone interact. energy: 2.153 local terms energy: -167.994152 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 5.387 (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: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -882.632613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.632613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.317182 (E_RNA) where: Base-Base interactions energy: -611.742 where: short stacking energy: -253.216 Base-Backbone interact. energy: -0.225 local terms energy: -271.349862 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -44.974 tors. eta vs tors. theta energy: -77.115 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: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -901.814910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.814910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.551124 (E_RNA) where: Base-Base interactions energy: -622.701 where: short stacking energy: -266.873 Base-Backbone interact. energy: -0.900 local terms energy: -278.950144 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -60.114 flat angles P-C4'-P energy: -42.832 tors. eta vs tors. theta energy: -75.128 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -844.324354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.324354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.861247 (E_RNA) where: Base-Base interactions energy: -573.644 where: short stacking energy: -237.799 Base-Backbone interact. energy: 0.200 local terms energy: -271.417454 where: bonds (distance) C4'-P energy: -54.324 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -57.916 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -67.393 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: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -794.935494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.935494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.887486 (E_RNA) where: Base-Base interactions energy: -562.092 where: short stacking energy: -216.314 Base-Backbone interact. energy: -1.046 local terms energy: -232.749329 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -57.872 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -777.039696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.039696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.681963 (E_RNA) where: Base-Base interactions energy: -527.363 where: short stacking energy: -220.721 Base-Backbone interact. energy: 0.608 local terms energy: -251.927132 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -53.149 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -62.954 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -748.305019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.305019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.546840 (E_RNA) where: Base-Base interactions energy: -527.896 where: short stacking energy: -213.323 Base-Backbone interact. energy: -0.700 local terms energy: -220.951076 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -55.671 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -729.805247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.805247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.254984 (E_RNA) where: Base-Base interactions energy: -502.529 where: short stacking energy: -203.231 Base-Backbone interact. energy: -2.889 local terms energy: -224.837432 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -59.380 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: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -687.285364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.285364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.317041 (E_RNA) where: Base-Base interactions energy: -470.181 where: short stacking energy: -183.225 Base-Backbone interact. energy: -0.148 local terms energy: -223.987612 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -56.736 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -633.130789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.130789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.262509 (E_RNA) where: Base-Base interactions energy: -434.164 where: short stacking energy: -169.502 Base-Backbone interact. energy: 0.264 local terms energy: -202.362142 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -587.170323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.170323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.327005 (E_RNA) where: Base-Base interactions energy: -408.964 where: short stacking energy: -162.835 Base-Backbone interact. energy: 3.897 local terms energy: -193.259834 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 11.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -902.123147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.123147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.188394 (E_RNA) where: Base-Base interactions energy: -617.717 where: short stacking energy: -251.416 Base-Backbone interact. energy: -0.277 local terms energy: -285.194227 where: bonds (distance) C4'-P energy: -57.787 bonds (distance) P-C4' energy: -55.390 flat angles C4'-P-C4' energy: -57.926 flat angles P-C4'-P energy: -38.249 tors. eta vs tors. theta energy: -75.842 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -894.967295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.967295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.990762 (E_RNA) where: Base-Base interactions energy: -620.125 where: short stacking energy: -257.148 Base-Backbone interact. energy: -0.689 local terms energy: -275.176623 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -64.971 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -76.638 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: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -837.973145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.973145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.973911 (E_RNA) where: Base-Base interactions energy: -569.279 where: short stacking energy: -238.133 Base-Backbone interact. energy: 0.231 local terms energy: -269.925136 where: bonds (distance) C4'-P energy: -56.067 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -42.936 tors. eta vs tors. theta energy: -74.922 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -798.728240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.728240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.932201 (E_RNA) where: Base-Base interactions energy: -566.846 where: short stacking energy: -223.447 Base-Backbone interact. energy: -1.730 local terms energy: -230.355982 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -54.594 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: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -785.898584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.898584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.206982 (E_RNA) where: Base-Base interactions energy: -548.233 where: short stacking energy: -218.807 Base-Backbone interact. energy: 0.019 local terms energy: -238.993431 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -64.027 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -761.156058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.156058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.679981 (E_RNA) where: Base-Base interactions energy: -530.652 where: short stacking energy: -223.233 Base-Backbone interact. energy: 0.242 local terms energy: -231.270737 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -68.444 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: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -753.049589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.049589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.630782 (E_RNA) where: Base-Base interactions energy: -526.319 where: short stacking energy: -213.380 Base-Backbone interact. energy: -0.815 local terms energy: -226.497038 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -58.722 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -656.102566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.102566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.792630 (E_RNA) where: Base-Base interactions energy: -452.658 where: short stacking energy: -178.360 Base-Backbone interact. energy: -0.513 local terms energy: -206.621532 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -675.478884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.478884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.864001 (E_RNA) where: Base-Base interactions energy: -451.596 where: short stacking energy: -177.594 Base-Backbone interact. energy: -1.204 local terms energy: -227.064006 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -570.784213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.784213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.981763 (E_RNA) where: Base-Base interactions energy: -381.721 where: short stacking energy: -151.803 Base-Backbone interact. energy: 1.200 local terms energy: -195.460706 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -52.688 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -27.124 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -902.505394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.505394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.004346 (E_RNA) where: Base-Base interactions energy: -617.362 where: short stacking energy: -262.654 Base-Backbone interact. energy: 0.202 local terms energy: -286.843519 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -58.219 flat angles C4'-P-C4' energy: -59.033 flat angles P-C4'-P energy: -42.634 tors. eta vs tors. theta energy: -76.273 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -875.473428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.473428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.654830 (E_RNA) where: Base-Base interactions energy: -598.059 where: short stacking energy: -253.570 Base-Backbone interact. energy: 0.436 local terms energy: -279.031637 where: bonds (distance) C4'-P energy: -57.666 bonds (distance) P-C4' energy: -53.531 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -45.414 tors. eta vs tors. theta energy: -72.556 Dist. restrs. and SS energy: 1.181 (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: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -847.091141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.091141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.077396 (E_RNA) where: Base-Base interactions energy: -567.850 where: short stacking energy: -242.511 Base-Backbone interact. energy: -0.107 local terms energy: -280.121096 where: bonds (distance) C4'-P energy: -52.022 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -43.908 tors. eta vs tors. theta energy: -78.219 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -796.140621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.140621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.113736 (E_RNA) where: Base-Base interactions energy: -558.370 where: short stacking energy: -229.388 Base-Backbone interact. energy: -0.051 local terms energy: -238.692821 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -71.382 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -786.165360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.165360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.466325 (E_RNA) where: Base-Base interactions energy: -524.352 where: short stacking energy: -215.735 Base-Backbone interact. energy: 0.030 local terms energy: -263.144252 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -52.941 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -43.913 tors. eta vs tors. theta energy: -65.295 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -764.869603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.869603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.988217 (E_RNA) where: Base-Base interactions energy: -527.894 where: short stacking energy: -208.367 Base-Backbone interact. energy: -0.440 local terms energy: -238.653978 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -53.311 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -56.332 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -764.100530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.100530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.558622 (E_RNA) where: Base-Base interactions energy: -525.346 where: short stacking energy: -218.332 Base-Backbone interact. energy: -0.281 local terms energy: -238.931572 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -65.460 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -656.108651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.108651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.524502 (E_RNA) where: Base-Base interactions energy: -449.624 where: short stacking energy: -182.187 Base-Backbone interact. energy: -0.785 local terms energy: -210.115627 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -595.381562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.381562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.437001 (E_RNA) where: Base-Base interactions energy: -410.273 where: short stacking energy: -174.020 Base-Backbone interact. energy: 1.949 local terms energy: -193.112868 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 6.055 (S_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: -641.742608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.742608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.394863 (E_RNA) where: Base-Base interactions energy: -442.051 where: short stacking energy: -183.162 Base-Backbone interact. energy: -0.145 local terms energy: -203.198506 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -39.116 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: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -888.546495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.546495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.207404 (E_RNA) where: Base-Base interactions energy: -617.738 where: short stacking energy: -246.545 Base-Backbone interact. energy: -0.950 local terms energy: -270.518996 where: bonds (distance) C4'-P energy: -52.385 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -56.685 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -71.961 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -864.465357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.465357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.117515 (E_RNA) where: Base-Base interactions energy: -593.966 where: short stacking energy: -263.967 Base-Backbone interact. energy: -0.113 local terms energy: -271.038817 where: bonds (distance) C4'-P energy: -50.307 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -38.693 tors. eta vs tors. theta energy: -77.629 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: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -851.410566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.410566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.310936 (E_RNA) where: Base-Base interactions energy: -581.792 where: short stacking energy: -238.435 Base-Backbone interact. energy: -0.432 local terms energy: -270.086595 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -56.598 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -76.156 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -813.638062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.638062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.446541 (E_RNA) where: Base-Base interactions energy: -572.116 where: short stacking energy: -243.755 Base-Backbone interact. energy: -1.449 local terms energy: -240.882105 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -66.878 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -795.755249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.755249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.424614 (E_RNA) where: Base-Base interactions energy: -561.024 where: short stacking energy: -236.370 Base-Backbone interact. energy: -0.174 local terms energy: -235.225699 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -62.536 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: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -781.788647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.788647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.448803 (E_RNA) where: Base-Base interactions energy: -542.340 where: short stacking energy: -223.940 Base-Backbone interact. energy: -1.339 local terms energy: -238.770168 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -65.157 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -740.965741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.965741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.707556 (E_RNA) where: Base-Base interactions energy: -516.071 where: short stacking energy: -213.940 Base-Backbone interact. energy: 0.249 local terms energy: -225.885468 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -614.866845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.866845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.903278 (E_RNA) where: Base-Base interactions energy: -426.255 where: short stacking energy: -157.454 Base-Backbone interact. energy: -0.235 local terms energy: -189.413895 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -35.107 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: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -643.069174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.069174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.388576 (E_RNA) where: Base-Base interactions energy: -453.532 where: short stacking energy: -169.956 Base-Backbone interact. energy: -1.142 local terms energy: -194.713786 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -650.928621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.928621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.203409 (E_RNA) where: Base-Base interactions energy: -460.742 where: short stacking energy: -182.821 Base-Backbone interact. energy: 1.459 local terms energy: -196.919761 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -917.633201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.633201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.908399 (E_RNA) where: Base-Base interactions energy: -639.582 where: short stacking energy: -266.548 Base-Backbone interact. energy: 1.355 local terms energy: -279.680975 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -60.212 flat angles P-C4'-P energy: -44.455 tors. eta vs tors. theta energy: -74.943 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -877.404274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.404274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.673382 (E_RNA) where: Base-Base interactions energy: -592.025 where: short stacking energy: -252.288 Base-Backbone interact. energy: -0.421 local terms energy: -285.227960 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -56.645 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -43.825 tors. eta vs tors. theta energy: -77.950 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: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -867.019251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.019251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.989516 (E_RNA) where: Base-Base interactions energy: -596.068 where: short stacking energy: -243.133 Base-Backbone interact. energy: 0.171 local terms energy: -272.091652 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -44.995 tors. eta vs tors. theta energy: -71.223 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -805.968736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.968736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.329393 (E_RNA) where: Base-Base interactions energy: -553.187 where: short stacking energy: -224.263 Base-Backbone interact. energy: -0.683 local terms energy: -253.459400 where: bonds (distance) C4'-P energy: -54.870 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -61.621 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -791.190963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.190963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.147599 (E_RNA) where: Base-Base interactions energy: -528.212 where: short stacking energy: -221.171 Base-Backbone interact. energy: -1.545 local terms energy: -263.390852 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -59.916 flat angles C4'-P-C4' energy: -60.298 flat angles P-C4'-P energy: -39.312 tors. eta vs tors. theta energy: -67.660 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -751.126126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.126126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.627631 (E_RNA) where: Base-Base interactions energy: -515.528 where: short stacking energy: -207.382 Base-Backbone interact. energy: -1.558 local terms energy: -234.542262 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -54.047 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -54.144 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -764.213214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.213214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.779377 (E_RNA) where: Base-Base interactions energy: -532.061 where: short stacking energy: -210.068 Base-Backbone interact. energy: 0.583 local terms energy: -233.302053 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -63.289 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -614.001913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.001913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.430004 (E_RNA) where: Base-Base interactions energy: -421.458 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.924 local terms energy: -203.047921 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 11.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -654.384490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.384490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.012307 (E_RNA) where: Base-Base interactions energy: -458.660 where: short stacking energy: -172.479 Base-Backbone interact. energy: 1.008 local terms energy: -201.360891 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -619.584830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.584830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.936477 (E_RNA) where: Base-Base interactions energy: -442.497 where: short stacking energy: -181.588 Base-Backbone interact. energy: 3.196 local terms energy: -183.635605 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -907.660184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.660184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.218442 (E_RNA) where: Base-Base interactions energy: -627.296 where: short stacking energy: -247.019 Base-Backbone interact. energy: -0.506 local terms energy: -280.415641 where: bonds (distance) C4'-P energy: -53.838 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -47.356 tors. eta vs tors. theta energy: -74.122 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: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -862.514539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.514539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.263576 (E_RNA) where: Base-Base interactions energy: -590.207 where: short stacking energy: -243.464 Base-Backbone interact. energy: -1.439 local terms energy: -272.617393 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -38.470 tors. eta vs tors. theta energy: -77.638 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -859.242782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.242782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.181581 (E_RNA) where: Base-Base interactions energy: -582.356 where: short stacking energy: -243.964 Base-Backbone interact. energy: -0.593 local terms energy: -277.233237 where: bonds (distance) C4'-P energy: -51.304 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -56.837 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -79.498 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -830.366524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.366524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.323524 (E_RNA) where: Base-Base interactions energy: -568.232 where: short stacking energy: -238.033 Base-Backbone interact. energy: -0.226 local terms energy: -262.865420 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -54.520 flat angles P-C4'-P energy: -44.272 tors. eta vs tors. theta energy: -68.959 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: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -768.492566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.492566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.110518 (E_RNA) where: Base-Base interactions energy: -549.493 where: short stacking energy: -203.048 Base-Backbone interact. energy: 0.511 local terms energy: -220.128232 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -55.962 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -732.485217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.485217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.955930 (E_RNA) where: Base-Base interactions energy: -507.961 where: short stacking energy: -200.475 Base-Backbone interact. energy: 2.036 local terms energy: -227.030159 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -56.461 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -52.172 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: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -723.196593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.196593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.225774 (E_RNA) where: Base-Base interactions energy: -511.094 where: short stacking energy: -201.931 Base-Backbone interact. energy: 5.570 local terms energy: -218.701516 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -630.413345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.413345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.596719 (E_RNA) where: Base-Base interactions energy: -419.728 where: short stacking energy: -154.155 Base-Backbone interact. energy: -1.363 local terms energy: -217.508186 where: bonds (distance) C4'-P energy: -55.392 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 8.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -651.294853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.294853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.679168 (E_RNA) where: Base-Base interactions energy: -432.513 where: short stacking energy: -164.967 Base-Backbone interact. energy: 1.352 local terms energy: -224.518064 where: bonds (distance) C4'-P energy: -51.910 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 4.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -596.368847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.368847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.802347 (E_RNA) where: Base-Base interactions energy: -429.034 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.382 local terms energy: -170.385809 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -888.926329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.926329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.434818 (E_RNA) where: Base-Base interactions energy: -616.206 where: short stacking energy: -272.114 Base-Backbone interact. energy: -0.038 local terms energy: -273.191064 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -40.674 tors. eta vs tors. theta energy: -75.764 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -886.706358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.706358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.440794 (E_RNA) where: Base-Base interactions energy: -609.968 where: short stacking energy: -252.161 Base-Backbone interact. energy: -1.340 local terms energy: -276.133212 where: bonds (distance) C4'-P energy: -55.146 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -56.808 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -74.837 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -843.438355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.438355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.249956 (E_RNA) where: Base-Base interactions energy: -583.225 where: short stacking energy: -247.349 Base-Backbone interact. energy: -0.272 local terms energy: -260.752452 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -60.339 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -67.450 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: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -825.399736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.399736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.375135 (E_RNA) where: Base-Base interactions energy: -574.424 where: short stacking energy: -238.673 Base-Backbone interact. energy: -0.238 local terms energy: -252.712579 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -68.691 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -778.391704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.391704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.942034 (E_RNA) where: Base-Base interactions energy: -550.885 where: short stacking energy: -204.032 Base-Backbone interact. energy: -2.209 local terms energy: -225.848401 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -51.840 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -63.664 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -789.627252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.627252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.950427 (E_RNA) where: Base-Base interactions energy: -553.764 where: short stacking energy: -224.211 Base-Backbone interact. energy: -0.690 local terms energy: -236.496832 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -60.219 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -747.489359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.489359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.593490 (E_RNA) where: Base-Base interactions energy: -507.183 where: short stacking energy: -218.007 Base-Backbone interact. energy: -0.499 local terms energy: -240.911336 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -66.373 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -646.226630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.226630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.118722 (E_RNA) where: Base-Base interactions energy: -451.169 where: short stacking energy: -177.281 Base-Backbone interact. energy: -0.413 local terms energy: -197.849610 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 2.892 (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: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -591.590304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.590304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.782163 (E_RNA) where: Base-Base interactions energy: -405.725 where: short stacking energy: -138.704 Base-Backbone interact. energy: -1.436 local terms energy: -189.621482 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -23.035 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -653.500257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.500257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.901349 (E_RNA) where: Base-Base interactions energy: -439.096 where: short stacking energy: -172.319 Base-Backbone interact. energy: -1.339 local terms energy: -219.466626 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 6.401 (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: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -890.668842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.668842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.181548 (E_RNA) where: Base-Base interactions energy: -611.063 where: short stacking energy: -263.687 Base-Backbone interact. energy: -0.641 local terms energy: -280.477576 where: bonds (distance) C4'-P energy: -53.545 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -59.446 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -79.556 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -873.602118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.602118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.610103 (E_RNA) where: Base-Base interactions energy: -605.123 where: short stacking energy: -242.638 Base-Backbone interact. energy: -0.805 local terms energy: -268.681293 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -58.121 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -68.096 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: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -849.111423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.111423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.280525 (E_RNA) where: Base-Base interactions energy: -587.737 where: short stacking energy: -256.845 Base-Backbone interact. energy: -0.323 local terms energy: -262.220818 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -40.821 tors. eta vs tors. theta energy: -78.414 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -842.594964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.594964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.771957 (E_RNA) where: Base-Base interactions energy: -578.391 where: short stacking energy: -246.809 Base-Backbone interact. energy: 0.231 local terms energy: -266.612400 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -59.978 flat angles P-C4'-P energy: -39.082 tors. eta vs tors. theta energy: -76.932 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -787.763029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.763029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.438693 (E_RNA) where: Base-Base interactions energy: -551.765 where: short stacking energy: -225.977 Base-Backbone interact. energy: -0.267 local terms energy: -237.407096 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -69.338 Dist. restrs. and SS energy: 1.676 (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: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -758.500690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.500690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.657232 (E_RNA) where: Base-Base interactions energy: -509.085 where: short stacking energy: -217.670 Base-Backbone interact. energy: -0.521 local terms energy: -250.050506 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -58.538 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -64.721 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -737.048612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.048612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.786449 (E_RNA) where: Base-Base interactions energy: -501.238 where: short stacking energy: -200.281 Base-Backbone interact. energy: -1.172 local terms energy: -235.375803 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -38.661 tors. eta vs tors. theta energy: -52.958 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -645.235968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.235968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.505900 (E_RNA) where: Base-Base interactions energy: -439.977 where: short stacking energy: -161.543 Base-Backbone interact. energy: -0.074 local terms energy: -210.454942 where: bonds (distance) C4'-P energy: -57.401 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 5.270 (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: 215 Temperature: 1.300000 Total energy: -610.756476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.756476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.904893 (E_RNA) where: Base-Base interactions energy: -409.647 where: short stacking energy: -173.632 Base-Backbone interact. energy: 1.845 local terms energy: -213.393304 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -56.955 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 10.148 (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: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -678.985385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.985385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.096729 (E_RNA) where: Base-Base interactions energy: -451.835 where: short stacking energy: -194.788 Base-Backbone interact. energy: -0.451 local terms energy: -227.810582 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -61.169 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: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -875.875580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.875580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.664968 (E_RNA) where: Base-Base interactions energy: -595.370 where: short stacking energy: -247.156 Base-Backbone interact. energy: -0.611 local terms energy: -281.683856 where: bonds (distance) C4'-P energy: -53.088 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -65.109 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -75.381 Dist. restrs. and SS energy: 1.789 (S_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: 216 Temperature: 0.950000 Total energy: -856.777941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.777941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.677105 (E_RNA) where: Base-Base interactions energy: -593.737 where: short stacking energy: -236.165 Base-Backbone interact. energy: -0.144 local terms energy: -263.796713 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -67.143 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: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -853.910902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.910902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.920274 (E_RNA) where: Base-Base interactions energy: -589.053 where: short stacking energy: -251.562 Base-Backbone interact. energy: -2.577 local terms energy: -264.289980 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -61.246 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -78.137 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -853.410341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.410341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.608504 (E_RNA) where: Base-Base interactions energy: -581.561 where: short stacking energy: -243.951 Base-Backbone interact. energy: -0.552 local terms energy: -272.495867 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -55.302 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -41.082 tors. eta vs tors. theta energy: -78.578 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -771.081974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.081974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.741517 (E_RNA) where: Base-Base interactions energy: -533.724 where: short stacking energy: -217.584 Base-Backbone interact. energy: -0.969 local terms energy: -237.048482 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -58.971 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -741.691745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.691745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.479081 (E_RNA) where: Base-Base interactions energy: -525.298 where: short stacking energy: -210.445 Base-Backbone interact. energy: -0.165 local terms energy: -217.016290 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -63.590 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -734.997223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.997223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.543840 (E_RNA) where: Base-Base interactions energy: -506.408 where: short stacking energy: -201.501 Base-Backbone interact. energy: -0.186 local terms energy: -230.949967 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -59.049 Dist. restrs. and SS energy: 2.547 (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: 216 Temperature: 1.250000 Total energy: -631.282301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.282301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.469764 (E_RNA) where: Base-Base interactions energy: -428.755 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.918 local terms energy: -206.797104 where: bonds (distance) C4'-P energy: -49.330 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -636.903538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.903538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.930056 (E_RNA) where: Base-Base interactions energy: -450.143 where: short stacking energy: -178.096 Base-Backbone interact. energy: 1.657 local terms energy: -192.561235 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -672.134951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.134951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.346528 (E_RNA) where: Base-Base interactions energy: -466.469 where: short stacking energy: -182.834 Base-Backbone interact. energy: -0.527 local terms energy: -207.350955 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -872.782086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.782086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.947334 (E_RNA) where: Base-Base interactions energy: -600.079 where: short stacking energy: -250.601 Base-Backbone interact. energy: -0.520 local terms energy: -273.348458 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -52.629 flat angles C4'-P-C4' energy: -61.423 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -71.791 Dist. restrs. and SS energy: 1.165 (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: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -856.266241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.266241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.831092 (E_RNA) where: Base-Base interactions energy: -590.204 where: short stacking energy: -252.426 Base-Backbone interact. energy: -0.610 local terms energy: -266.016961 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -40.067 tors. eta vs tors. theta energy: -80.700 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: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -845.102061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.102061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.225965 (E_RNA) where: Base-Base interactions energy: -572.812 where: short stacking energy: -241.980 Base-Backbone interact. energy: -0.322 local terms energy: -274.091760 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -56.926 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -76.787 Dist. restrs. and SS energy: 2.124 (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: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -819.422915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.422915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.005422 (E_RNA) where: Base-Base interactions energy: -567.261 where: short stacking energy: -236.601 Base-Backbone interact. energy: -0.399 local terms energy: -253.345919 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -65.269 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: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -754.083942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.083942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.797863 (E_RNA) where: Base-Base interactions energy: -511.288 where: short stacking energy: -202.435 Base-Backbone interact. energy: -0.666 local terms energy: -242.843572 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -57.551 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -56.622 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -775.333549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.333549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.501349 (E_RNA) where: Base-Base interactions energy: -530.164 where: short stacking energy: -228.967 Base-Backbone interact. energy: 1.695 local terms energy: -248.032620 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -57.378 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -66.264 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: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -731.634768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.634768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.224501 (E_RNA) where: Base-Base interactions energy: -520.570 where: short stacking energy: -210.229 Base-Backbone interact. energy: -0.675 local terms energy: -210.978531 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -55.570 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -627.295206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.295206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.290847 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -173.958 Base-Backbone interact. energy: -1.704 local terms energy: -204.192455 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -638.695507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.695507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.251976 (E_RNA) where: Base-Base interactions energy: -430.048 where: short stacking energy: -175.980 Base-Backbone interact. energy: -0.405 local terms energy: -212.799359 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 4.556 (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: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -676.907266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.907266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.747938 (E_RNA) where: Base-Base interactions energy: -485.795 where: short stacking energy: -187.774 Base-Backbone interact. energy: -0.278 local terms energy: -194.674026 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 3.841 (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: 218 Temperature: 0.900000 Total energy: -893.914563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.914563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.736469 (E_RNA) where: Base-Base interactions energy: -616.976 where: short stacking energy: -273.667 Base-Backbone interact. energy: 0.373 local terms energy: -279.133748 where: bonds (distance) C4'-P energy: -55.488 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -60.881 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -76.506 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -855.119098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.119098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.368215 (E_RNA) where: Base-Base interactions energy: -592.065 where: short stacking energy: -253.675 Base-Backbone interact. energy: -1.037 local terms energy: -263.266993 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -43.852 tors. eta vs tors. theta energy: -70.748 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -868.994347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.994347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.396025 (E_RNA) where: Base-Base interactions energy: -592.222 where: short stacking energy: -247.032 Base-Backbone interact. energy: -0.154 local terms energy: -279.020000 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -58.197 flat angles P-C4'-P energy: -39.724 tors. eta vs tors. theta energy: -82.294 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -815.243640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.243640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.142156 (E_RNA) where: Base-Base interactions energy: -573.843 where: short stacking energy: -237.004 Base-Backbone interact. energy: 0.652 local terms energy: -243.950334 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -66.807 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: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -778.262957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.262957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.179079 (E_RNA) where: Base-Base interactions energy: -536.525 where: short stacking energy: -217.041 Base-Backbone interact. energy: -1.394 local terms energy: -241.260475 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -61.472 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -760.284967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.284967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.845698 (E_RNA) where: Base-Base interactions energy: -509.923 where: short stacking energy: -197.739 Base-Backbone interact. energy: -0.214 local terms energy: -250.708774 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -42.408 tors. eta vs tors. theta energy: -59.025 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -727.348921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.348921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.639845 (E_RNA) where: Base-Base interactions energy: -493.684 where: short stacking energy: -195.376 Base-Backbone interact. energy: -0.936 local terms energy: -234.020426 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -59.969 Dist. restrs. and SS energy: 1.291 (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: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -642.915572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.915572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.605286 (E_RNA) where: Base-Base interactions energy: -429.583 where: short stacking energy: -165.123 Base-Backbone interact. energy: 0.400 local terms energy: -215.422049 where: bonds (distance) C4'-P energy: -48.666 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -659.831137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.831137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.075760 (E_RNA) where: Base-Base interactions energy: -456.359 where: short stacking energy: -177.904 Base-Backbone interact. energy: -0.781 local terms energy: -204.936562 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -605.602015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.602015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.850314 (E_RNA) where: Base-Base interactions energy: -428.083 where: short stacking energy: -172.969 Base-Backbone interact. energy: 10.072 local terms energy: -191.839026 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -889.979256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.979256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.280872 (E_RNA) where: Base-Base interactions energy: -605.010 where: short stacking energy: -247.004 Base-Backbone interact. energy: 0.776 local terms energy: -286.564109 where: bonds (distance) C4'-P energy: -61.181 bonds (distance) P-C4' energy: -55.433 flat angles C4'-P-C4' energy: -60.150 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -69.741 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -867.042721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.042721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.782290 (E_RNA) where: Base-Base interactions energy: -595.607 where: short stacking energy: -264.052 Base-Backbone interact. energy: -2.129 local terms energy: -270.046340 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -44.173 tors. eta vs tors. theta energy: -78.721 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: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -824.781242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.781242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.905144 (E_RNA) where: Base-Base interactions energy: -567.044 where: short stacking energy: -238.678 Base-Backbone interact. energy: -0.167 local terms energy: -258.694414 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -65.570 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -819.088404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.088404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.209402 (E_RNA) where: Base-Base interactions energy: -578.002 where: short stacking energy: -235.412 Base-Backbone interact. energy: -0.329 local terms energy: -242.877870 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -68.047 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: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -789.088633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.088633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.697668 (E_RNA) where: Base-Base interactions energy: -537.489 where: short stacking energy: -227.032 Base-Backbone interact. energy: -0.460 local terms energy: -251.748746 where: bonds (distance) C4'-P energy: -56.190 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -62.962 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: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -775.467491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.467491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.940106 (E_RNA) where: Base-Base interactions energy: -542.732 where: short stacking energy: -217.824 Base-Backbone interact. energy: -1.614 local terms energy: -233.593749 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -60.992 Dist. restrs. and SS energy: 2.473 (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: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -727.489875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.489875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.653103 (E_RNA) where: Base-Base interactions energy: -508.880 where: short stacking energy: -202.167 Base-Backbone interact. energy: 0.177 local terms energy: -219.950312 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -56.884 Dist. restrs. and SS energy: 1.163 (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: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -689.423291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.423291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.653363 (E_RNA) where: Base-Base interactions energy: -459.917 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.959 local terms energy: -231.777414 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -53.230 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -650.626981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.626981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.614145 (E_RNA) where: Base-Base interactions energy: -452.002 where: short stacking energy: -179.819 Base-Backbone interact. energy: 5.147 local terms energy: -206.759668 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -609.407114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.407114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.619988 (E_RNA) where: Base-Base interactions energy: -425.594 where: short stacking energy: -171.319 Base-Backbone interact. energy: -0.740 local terms energy: -189.286080 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -908.072915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.072915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.546205 (E_RNA) where: Base-Base interactions energy: -622.948 where: short stacking energy: -264.453 Base-Backbone interact. energy: -1.057 local terms energy: -284.540916 where: bonds (distance) C4'-P energy: -50.421 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -48.283 tors. eta vs tors. theta energy: -78.751 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -863.211471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.211471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.728156 (E_RNA) where: Base-Base interactions energy: -585.445 where: short stacking energy: -257.240 Base-Backbone interact. energy: 0.857 local terms energy: -279.140721 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -62.138 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -76.802 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: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -833.110030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.110030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.881373 (E_RNA) where: Base-Base interactions energy: -576.049 where: short stacking energy: -227.875 Base-Backbone interact. energy: -0.688 local terms energy: -257.144433 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -57.640 flat angles P-C4'-P energy: -44.427 tors. eta vs tors. theta energy: -72.628 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: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -835.414241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.414241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.793048 (E_RNA) where: Base-Base interactions energy: -567.871 where: short stacking energy: -229.086 Base-Backbone interact. energy: -0.028 local terms energy: -267.893489 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -60.722 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -72.218 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: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -801.020086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.020086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.252330 (E_RNA) where: Base-Base interactions energy: -561.040 where: short stacking energy: -239.506 Base-Backbone interact. energy: -1.191 local terms energy: -242.021542 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -72.392 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -761.514650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.514650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.417999 (E_RNA) where: Base-Base interactions energy: -542.044 where: short stacking energy: -201.928 Base-Backbone interact. energy: -1.359 local terms energy: -219.014904 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -49.438 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: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -742.110799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.110799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.794099 (E_RNA) where: Base-Base interactions energy: -512.107 where: short stacking energy: -208.702 Base-Backbone interact. energy: -0.670 local terms energy: -231.016663 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -63.160 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -697.666250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.666250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.383835 (E_RNA) where: Base-Base interactions energy: -467.032 where: short stacking energy: -187.536 Base-Backbone interact. energy: 0.742 local terms energy: -234.094690 where: bonds (distance) C4'-P energy: -54.840 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -614.948594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.948594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.977229 (E_RNA) where: Base-Base interactions energy: -431.842 where: short stacking energy: -167.937 Base-Backbone interact. energy: -1.067 local terms energy: -185.263917 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -575.519248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.519248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.036300 (E_RNA) where: Base-Base interactions energy: -382.540 where: short stacking energy: -143.407 Base-Backbone interact. energy: 1.043 local terms energy: -206.539041 where: bonds (distance) C4'-P energy: -51.138 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -25.399 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: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -884.643437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.643437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.017371 (E_RNA) where: Base-Base interactions energy: -599.385 where: short stacking energy: -258.003 Base-Backbone interact. energy: -0.363 local terms energy: -286.269418 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -62.169 flat angles P-C4'-P energy: -42.470 tors. eta vs tors. theta energy: -79.607 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -854.252920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.252920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.855258 (E_RNA) where: Base-Base interactions energy: -601.184 where: short stacking energy: -249.330 Base-Backbone interact. energy: -0.696 local terms energy: -252.975247 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -80.712 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: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -845.689942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.689942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.040092 (E_RNA) where: Base-Base interactions energy: -582.808 where: short stacking energy: -240.624 Base-Backbone interact. energy: -1.412 local terms energy: -264.820106 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -55.830 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -75.500 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -830.648176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.648176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.537910 (E_RNA) where: Base-Base interactions energy: -570.013 where: short stacking energy: -244.220 Base-Backbone interact. energy: -0.722 local terms energy: -261.803609 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -56.875 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -72.250 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -788.481800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.481800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.194936 (E_RNA) where: Base-Base interactions energy: -529.255 where: short stacking energy: -211.283 Base-Backbone interact. energy: -0.958 local terms energy: -258.981802 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -43.900 tors. eta vs tors. theta energy: -66.353 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -779.244080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.244080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.837952 (E_RNA) where: Base-Base interactions energy: -549.697 where: short stacking energy: -235.575 Base-Backbone interact. energy: -1.075 local terms energy: -229.065722 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -60.951 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -730.386452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.386452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.071419 (E_RNA) where: Base-Base interactions energy: -520.163 where: short stacking energy: -207.685 Base-Backbone interact. energy: -0.834 local terms energy: -214.074563 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -65.458 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -712.139528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.139528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.953597 (E_RNA) where: Base-Base interactions energy: -488.926 where: short stacking energy: -191.216 Base-Backbone interact. energy: -0.805 local terms energy: -223.222199 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -53.082 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -625.423106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.423106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.719145 (E_RNA) where: Base-Base interactions energy: -430.349 where: short stacking energy: -169.337 Base-Backbone interact. energy: -1.294 local terms energy: -199.076708 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 5.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -572.471697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.471697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.249677 (E_RNA) where: Base-Base interactions energy: -390.238 where: short stacking energy: -136.382 Base-Backbone interact. energy: -1.025 local terms energy: -188.986569 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -30.838 Dist. restrs. and SS energy: 7.778 (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: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -890.972111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.972111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.694756 (E_RNA) where: Base-Base interactions energy: -612.351 where: short stacking energy: -263.512 Base-Backbone interact. energy: -0.744 local terms energy: -279.600626 where: bonds (distance) C4'-P energy: -52.735 bonds (distance) P-C4' energy: -56.399 flat angles C4'-P-C4' energy: -55.118 flat angles P-C4'-P energy: -43.113 tors. eta vs tors. theta energy: -72.236 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -859.077475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.077475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.006687 (E_RNA) where: Base-Base interactions energy: -584.491 where: short stacking energy: -239.092 Base-Backbone interact. energy: -0.984 local terms energy: -275.531311 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -56.019 flat angles C4'-P-C4' energy: -57.584 flat angles P-C4'-P energy: -47.337 tors. eta vs tors. theta energy: -73.652 Dist. restrs. and SS energy: 1.929 (S_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: 222 Temperature: 1.000000 Total energy: -847.134552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.134552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.130706 (E_RNA) where: Base-Base interactions energy: -580.908 where: short stacking energy: -239.212 Base-Backbone interact. energy: -0.398 local terms energy: -266.824481 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -60.186 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -67.895 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -819.634359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.634359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.496828 (E_RNA) where: Base-Base interactions energy: -561.175 where: short stacking energy: -230.626 Base-Backbone interact. energy: -0.705 local terms energy: -259.616688 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -56.769 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -72.989 Dist. restrs. and SS energy: 1.862 (S_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: 222 Temperature: 1.100000 Total energy: -797.737898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.737898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.550535 (E_RNA) where: Base-Base interactions energy: -554.206 where: short stacking energy: -228.087 Base-Backbone interact. energy: 0.271 local terms energy: -244.615510 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -63.695 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -785.760937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.760937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.199723 (E_RNA) where: Base-Base interactions energy: -551.066 where: short stacking energy: -213.331 Base-Backbone interact. energy: -0.609 local terms energy: -234.525119 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -64.121 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -739.041277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.041277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.993099 (E_RNA) where: Base-Base interactions energy: -506.319 where: short stacking energy: -205.100 Base-Backbone interact. energy: 0.009 local terms energy: -233.682470 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -57.453 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -734.750218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.750218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.317750 (E_RNA) where: Base-Base interactions energy: -514.832 where: short stacking energy: -206.870 Base-Backbone interact. energy: 1.061 local terms energy: -221.546404 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -54.000 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: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -593.563368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.563368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.442396 (E_RNA) where: Base-Base interactions energy: -408.650 where: short stacking energy: -157.043 Base-Backbone interact. energy: -1.256 local terms energy: -189.536440 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -33.189 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: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -569.919440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.919440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.721227 (E_RNA) where: Base-Base interactions energy: -400.523 where: short stacking energy: -146.636 Base-Backbone interact. energy: -1.216 local terms energy: -179.982238 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -53.549 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -28.348 Dist. restrs. and SS energy: 11.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -895.497827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.497827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.210704 (E_RNA) where: Base-Base interactions energy: -622.581 where: short stacking energy: -254.233 Base-Backbone interact. energy: -0.183 local terms energy: -273.446800 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -55.786 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -79.393 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -864.717170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.717170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.318935 (E_RNA) where: Base-Base interactions energy: -595.267 where: short stacking energy: -244.961 Base-Backbone interact. energy: -1.620 local terms energy: -269.431611 where: bonds (distance) C4'-P energy: -52.360 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -40.408 tors. eta vs tors. theta energy: -73.025 Dist. restrs. and SS energy: 1.602 (S_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: 223 Temperature: 1.000000 Total energy: -825.008757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.008757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.392135 (E_RNA) where: Base-Base interactions energy: -566.746 where: short stacking energy: -241.845 Base-Backbone interact. energy: 0.593 local terms energy: -260.239102 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -59.774 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -69.512 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: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -809.598243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.598243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.558527 (E_RNA) where: Base-Base interactions energy: -562.743 where: short stacking energy: -233.803 Base-Backbone interact. energy: -0.239 local terms energy: -247.576055 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -69.875 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: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -781.008248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.008248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.915350 (E_RNA) where: Base-Base interactions energy: -540.042 where: short stacking energy: -220.806 Base-Backbone interact. energy: 0.298 local terms energy: -242.171327 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -56.681 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -754.356903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.356903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.898425 (E_RNA) where: Base-Base interactions energy: -528.613 where: short stacking energy: -202.486 Base-Backbone interact. energy: -1.355 local terms energy: -224.930769 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -56.352 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -734.843527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.843527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.319054 (E_RNA) where: Base-Base interactions energy: -505.893 where: short stacking energy: -199.841 Base-Backbone interact. energy: -0.330 local terms energy: -229.095604 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -56.120 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -717.890321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.890321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.527307 (E_RNA) where: Base-Base interactions energy: -502.782 where: short stacking energy: -186.489 Base-Backbone interact. energy: 3.357 local terms energy: -220.102763 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -591.340706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.340706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.011360 (E_RNA) where: Base-Base interactions energy: -398.819 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.458 local terms energy: -199.981988 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 7.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -578.978167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.978167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.103910 (E_RNA) where: Base-Base interactions energy: -406.389 where: short stacking energy: -153.542 Base-Backbone interact. energy: 0.040 local terms energy: -178.754595 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -29.946 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -892.321819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.321819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.956557 (E_RNA) where: Base-Base interactions energy: -602.663 where: short stacking energy: -254.198 Base-Backbone interact. energy: -0.594 local terms energy: -289.700408 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -60.853 flat angles P-C4'-P energy: -41.190 tors. eta vs tors. theta energy: -79.822 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -857.255027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.255027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.590870 (E_RNA) where: Base-Base interactions energy: -592.327 where: short stacking energy: -254.523 Base-Backbone interact. energy: -1.538 local terms energy: -263.726203 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -76.530 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -835.629040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.629040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.504271 (E_RNA) where: Base-Base interactions energy: -587.249 where: short stacking energy: -245.515 Base-Backbone interact. energy: -1.147 local terms energy: -248.108104 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -69.451 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: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -799.003788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.003788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.652129 (E_RNA) where: Base-Base interactions energy: -549.981 where: short stacking energy: -212.891 Base-Backbone interact. energy: -1.453 local terms energy: -248.218032 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -56.792 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -57.381 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: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -789.798484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.798484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.623643 (E_RNA) where: Base-Base interactions energy: -534.121 where: short stacking energy: -221.650 Base-Backbone interact. energy: -0.387 local terms energy: -256.115992 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -57.348 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -57.627 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -751.269416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.269416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.885144 (E_RNA) where: Base-Base interactions energy: -519.524 where: short stacking energy: -209.623 Base-Backbone interact. energy: 1.064 local terms energy: -233.425106 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -56.312 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: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -745.185127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.185127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.422083 (E_RNA) where: Base-Base interactions energy: -509.454 where: short stacking energy: -203.111 Base-Backbone interact. energy: -0.170 local terms energy: -235.797413 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -53.948 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -58.055 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: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -718.123700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.123700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.239659 (E_RNA) where: Base-Base interactions energy: -506.275 where: short stacking energy: -193.680 Base-Backbone interact. energy: 0.119 local terms energy: -213.083617 where: bonds (distance) C4'-P energy: -50.419 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -619.072268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.072268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.844227 (E_RNA) where: Base-Base interactions energy: -429.703 where: short stacking energy: -169.163 Base-Backbone interact. energy: -1.215 local terms energy: -195.199456 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -545.746633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.746633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.227725 (E_RNA) where: Base-Base interactions energy: -387.809 where: short stacking energy: -155.040 Base-Backbone interact. energy: -2.085 local terms energy: -166.334384 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 10.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -877.870815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.870815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.147949 (E_RNA) where: Base-Base interactions energy: -605.744 where: short stacking energy: -254.514 Base-Backbone interact. energy: -0.570 local terms energy: -271.833497 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -57.488 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -78.198 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: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -851.795786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.795786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.666443 (E_RNA) where: Base-Base interactions energy: -573.024 where: short stacking energy: -242.722 Base-Backbone interact. energy: -1.569 local terms energy: -278.073276 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -55.733 flat angles P-C4'-P energy: -42.886 tors. eta vs tors. theta energy: -76.349 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -851.197930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.197930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.288694 (E_RNA) where: Base-Base interactions energy: -581.159 where: short stacking energy: -243.301 Base-Backbone interact. energy: -0.185 local terms energy: -270.944679 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -55.831 flat angles P-C4'-P energy: -41.927 tors. eta vs tors. theta energy: -71.435 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -792.879750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.879750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.785935 (E_RNA) where: Base-Base interactions energy: -546.423 where: short stacking energy: -210.968 Base-Backbone interact. energy: -0.437 local terms energy: -246.926220 where: bonds (distance) C4'-P energy: -57.791 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -57.588 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -806.524997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.524997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.078439 (E_RNA) where: Base-Base interactions energy: -554.798 where: short stacking energy: -230.052 Base-Backbone interact. energy: -1.160 local terms energy: -251.120355 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -53.210 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -65.995 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: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -745.172689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.172689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.584531 (E_RNA) where: Base-Base interactions energy: -516.365 where: short stacking energy: -212.785 Base-Backbone interact. energy: -1.214 local terms energy: -228.004926 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -61.245 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -747.848396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.848396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.167381 (E_RNA) where: Base-Base interactions energy: -517.893 where: short stacking energy: -204.969 Base-Backbone interact. energy: -0.537 local terms energy: -229.737392 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -65.065 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: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -680.690180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.690180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.573260 (E_RNA) where: Base-Base interactions energy: -464.844 where: short stacking energy: -185.881 Base-Backbone interact. energy: 0.813 local terms energy: -220.036263 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -682.052138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.052138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.213049 (E_RNA) where: Base-Base interactions energy: -489.783 where: short stacking energy: -189.658 Base-Backbone interact. energy: 0.757 local terms energy: -194.187263 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -52.280 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: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -538.728720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.728720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.181841 (E_RNA) where: Base-Base interactions energy: -363.508 where: short stacking energy: -141.464 Base-Backbone interact. energy: -1.694 local terms energy: -190.979912 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -28.499 Dist. restrs. and SS energy: 17.453 (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: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -894.250637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.250637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.983409 (E_RNA) where: Base-Base interactions energy: -605.178 where: short stacking energy: -265.954 Base-Backbone interact. energy: 2.188 local terms energy: -292.993864 where: bonds (distance) C4'-P energy: -53.097 bonds (distance) P-C4' energy: -56.560 flat angles C4'-P-C4' energy: -54.155 flat angles P-C4'-P energy: -47.018 tors. eta vs tors. theta energy: -82.163 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -867.936878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.936878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.583713 (E_RNA) where: Base-Base interactions energy: -601.846 where: short stacking energy: -257.283 Base-Backbone interact. energy: -0.378 local terms energy: -266.359919 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -55.785 flat angles C4'-P-C4' energy: -55.713 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -73.853 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -834.820865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.820865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.610459 (E_RNA) where: Base-Base interactions energy: -568.114 where: short stacking energy: -230.540 Base-Backbone interact. energy: -0.177 local terms energy: -267.319103 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -50.770 flat angles C4'-P-C4' energy: -55.682 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -72.028 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: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -810.031322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.031322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.873334 (E_RNA) where: Base-Base interactions energy: -562.174 where: short stacking energy: -236.037 Base-Backbone interact. energy: -0.101 local terms energy: -248.598481 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -43.748 tors. eta vs tors. theta energy: -69.776 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -769.125138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.125138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.491719 (E_RNA) where: Base-Base interactions energy: -536.700 where: short stacking energy: -220.325 Base-Backbone interact. energy: -0.662 local terms energy: -232.130370 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -59.189 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -806.312758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.312758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.966767 (E_RNA) where: Base-Base interactions energy: -575.410 where: short stacking energy: -231.254 Base-Backbone interact. energy: 0.190 local terms energy: -231.747226 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -60.840 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: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -744.082285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.082285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.615162 (E_RNA) where: Base-Base interactions energy: -516.072 where: short stacking energy: -205.810 Base-Backbone interact. energy: 2.109 local terms energy: -231.652130 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -60.674 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -674.488367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.488367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.035176 (E_RNA) where: Base-Base interactions energy: -488.918 where: short stacking energy: -182.769 Base-Backbone interact. energy: 3.502 local terms energy: -190.618284 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 1.547 (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: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -712.146857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.146857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.853187 (E_RNA) where: Base-Base interactions energy: -494.636 where: short stacking energy: -204.013 Base-Backbone interact. energy: -1.191 local terms energy: -218.026060 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -52.740 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: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -548.433455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.433455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.470881 (E_RNA) where: Base-Base interactions energy: -386.512 where: short stacking energy: -147.665 Base-Backbone interact. energy: 1.518 local terms energy: -174.476804 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 11.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -894.998850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.998850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.778647 (E_RNA) where: Base-Base interactions energy: -610.762 where: short stacking energy: -266.489 Base-Backbone interact. energy: -0.751 local terms energy: -285.265256 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -56.311 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -84.306 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: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -859.792837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.792837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.633242 (E_RNA) where: Base-Base interactions energy: -583.124 where: short stacking energy: -251.200 Base-Backbone interact. energy: -0.104 local terms energy: -277.405053 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -59.023 flat angles P-C4'-P energy: -46.093 tors. eta vs tors. theta energy: -75.165 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: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -857.882841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.882841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.195524 (E_RNA) where: Base-Base interactions energy: -594.552 where: short stacking energy: -249.822 Base-Backbone interact. energy: -0.180 local terms energy: -264.462761 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -60.467 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -70.573 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -801.717426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.717426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.706323 (E_RNA) where: Base-Base interactions energy: -545.535 where: short stacking energy: -223.878 Base-Backbone interact. energy: 1.889 local terms energy: -259.060183 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -60.918 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -62.664 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -792.387196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.387196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.761119 (E_RNA) where: Base-Base interactions energy: -545.515 where: short stacking energy: -216.546 Base-Backbone interact. energy: -0.712 local terms energy: -247.534019 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -66.992 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -795.956728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.956728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.169060 (E_RNA) where: Base-Base interactions energy: -542.789 where: short stacking energy: -227.435 Base-Backbone interact. energy: -1.385 local terms energy: -252.994590 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -44.731 tors. eta vs tors. theta energy: -67.337 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -743.599785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.599785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.741930 (E_RNA) where: Base-Base interactions energy: -507.728 where: short stacking energy: -206.826 Base-Backbone interact. energy: -0.085 local terms energy: -236.929332 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -58.442 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -676.787959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.787959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.550417 (E_RNA) where: Base-Base interactions energy: -495.024 where: short stacking energy: -190.670 Base-Backbone interact. energy: -0.372 local terms energy: -183.153957 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 1.762 (S_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: 227 Temperature: 1.300000 Total energy: -636.965900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.965900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.125362 (E_RNA) where: Base-Base interactions energy: -449.458 where: short stacking energy: -186.250 Base-Backbone interact. energy: 1.099 local terms energy: -192.766777 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -556.928772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.928772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.778661 (E_RNA) where: Base-Base interactions energy: -408.766 where: short stacking energy: -170.508 Base-Backbone interact. energy: -1.255 local terms energy: -160.757716 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: 13.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -899.593514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.593514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.557602 (E_RNA) where: Base-Base interactions energy: -626.189 where: short stacking energy: -269.185 Base-Backbone interact. energy: -0.460 local terms energy: -273.909000 where: bonds (distance) C4'-P energy: -51.821 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -75.953 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: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -867.499189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.499189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.763623 (E_RNA) where: Base-Base interactions energy: -584.637 where: short stacking energy: -261.353 Base-Backbone interact. energy: -0.499 local terms energy: -284.627628 where: bonds (distance) C4'-P energy: -58.320 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -58.743 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -79.614 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -842.713684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.713684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.582210 (E_RNA) where: Base-Base interactions energy: -579.227 where: short stacking energy: -241.737 Base-Backbone interact. energy: 3.585 local terms energy: -267.940665 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -74.220 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: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -814.432132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.432132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.405344 (E_RNA) where: Base-Base interactions energy: -566.365 where: short stacking energy: -239.397 Base-Backbone interact. energy: -0.814 local terms energy: -248.226015 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -57.875 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -77.350 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -815.653469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.653469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.936468 (E_RNA) where: Base-Base interactions energy: -564.072 where: short stacking energy: -234.581 Base-Backbone interact. energy: -0.280 local terms energy: -251.584342 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -68.442 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -782.903262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.903262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.365903 (E_RNA) where: Base-Base interactions energy: -550.802 where: short stacking energy: -226.670 Base-Backbone interact. energy: 0.387 local terms energy: -234.951389 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -62.189 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -770.230158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.230158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.171806 (E_RNA) where: Base-Base interactions energy: -546.961 where: short stacking energy: -219.791 Base-Backbone interact. energy: 1.651 local terms energy: -225.862649 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -49.131 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -61.737 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -687.315745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.315745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.389202 (E_RNA) where: Base-Base interactions energy: -506.515 where: short stacking energy: -200.333 Base-Backbone interact. energy: 1.790 local terms energy: -189.664090 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: 7.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -638.682273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.682273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.992300 (E_RNA) where: Base-Base interactions energy: -443.930 where: short stacking energy: -163.511 Base-Backbone interact. energy: 6.855 local terms energy: -203.917445 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -560.017440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.017440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.020172 (E_RNA) where: Base-Base interactions energy: -381.184 where: short stacking energy: -144.335 Base-Backbone interact. energy: 0.250 local terms energy: -187.086028 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -30.794 Dist. restrs. and SS energy: 8.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -893.107795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.107795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.487379 (E_RNA) where: Base-Base interactions energy: -612.142 where: short stacking energy: -263.529 Base-Backbone interact. energy: -0.648 local terms energy: -281.697674 where: bonds (distance) C4'-P energy: -53.224 bonds (distance) P-C4' energy: -51.313 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -82.553 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: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -862.281506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.281506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.841762 (E_RNA) where: Base-Base interactions energy: -577.926 where: short stacking energy: -248.484 Base-Backbone interact. energy: -0.176 local terms energy: -285.738955 where: bonds (distance) C4'-P energy: -52.105 bonds (distance) P-C4' energy: -53.925 flat angles C4'-P-C4' energy: -60.086 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -79.447 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -842.831887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.831887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.365995 (E_RNA) where: Base-Base interactions energy: -592.074 where: short stacking energy: -240.695 Base-Backbone interact. energy: -0.345 local terms energy: -251.947371 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -40.446 tors. eta vs tors. theta energy: -70.678 Dist. restrs. and SS energy: 1.534 (S_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: 229 Temperature: 1.050000 Total energy: -822.242846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.242846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.464216 (E_RNA) where: Base-Base interactions energy: -570.909 where: short stacking energy: -250.050 Base-Backbone interact. energy: -0.663 local terms energy: -252.891642 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -49.701 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -75.278 Dist. restrs. and SS energy: 2.221 (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: 229 Temperature: 1.100000 Total energy: -805.908418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.908418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.190103 (E_RNA) where: Base-Base interactions energy: -556.607 where: short stacking energy: -213.014 Base-Backbone interact. energy: -0.930 local terms energy: -248.653536 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -59.239 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -68.432 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: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -797.800037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.800037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.467284 (E_RNA) where: Base-Base interactions energy: -565.029 where: short stacking energy: -240.086 Base-Backbone interact. energy: -0.075 local terms energy: -234.364019 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -68.493 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -751.463387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.463387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.259045 (E_RNA) where: Base-Base interactions energy: -530.861 where: short stacking energy: -221.846 Base-Backbone interact. energy: -0.832 local terms energy: -221.566093 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -73.445 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -632.205336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.205336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.710545 (E_RNA) where: Base-Base interactions energy: -425.966 where: short stacking energy: -173.360 Base-Backbone interact. energy: -0.860 local terms energy: -211.884072 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 6.505 (S_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: 229 Temperature: 1.300000 Total energy: -694.414242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.414242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.975516 (E_RNA) where: Base-Base interactions energy: -486.712 where: short stacking energy: -204.107 Base-Backbone interact. energy: -1.018 local terms energy: -213.244978 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 6.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -548.805706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.805706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.993605 (E_RNA) where: Base-Base interactions energy: -363.256 where: short stacking energy: -144.288 Base-Backbone interact. energy: -0.382 local terms energy: -196.355438 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 11.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -890.673368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.673368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.647831 (E_RNA) where: Base-Base interactions energy: -610.132 where: short stacking energy: -257.610 Base-Backbone interact. energy: -1.227 local terms energy: -280.289493 where: bonds (distance) C4'-P energy: -54.856 bonds (distance) P-C4' energy: -56.558 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -84.144 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: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -862.748476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.748476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.178492 (E_RNA) where: Base-Base interactions energy: -576.741 where: short stacking energy: -243.200 Base-Backbone interact. energy: 1.096 local terms energy: -288.533347 where: bonds (distance) C4'-P energy: -57.394 bonds (distance) P-C4' energy: -61.039 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -78.240 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -835.031045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.031045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.557231 (E_RNA) where: Base-Base interactions energy: -570.695 where: short stacking energy: -244.138 Base-Backbone interact. energy: -0.112 local terms energy: -265.749908 where: bonds (distance) C4'-P energy: -51.812 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -70.778 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -819.157435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.157435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.301088 (E_RNA) where: Base-Base interactions energy: -561.128 where: short stacking energy: -234.856 Base-Backbone interact. energy: -1.006 local terms energy: -259.166867 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -70.509 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -833.493768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.493768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.698073 (E_RNA) where: Base-Base interactions energy: -569.017 where: short stacking energy: -238.017 Base-Backbone interact. energy: -0.588 local terms energy: -265.093627 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -59.948 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -42.473 tors. eta vs tors. theta energy: -70.048 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -789.067875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.067875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.844846 (E_RNA) where: Base-Base interactions energy: -535.560 where: short stacking energy: -214.023 Base-Backbone interact. energy: -0.475 local terms energy: -253.810059 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -53.282 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -38.536 tors. eta vs tors. theta energy: -64.015 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -723.103345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.103345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.765787 (E_RNA) where: Base-Base interactions energy: -497.441 where: short stacking energy: -195.426 Base-Backbone interact. energy: -0.757 local terms energy: -225.567982 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -63.269 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -643.353246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.353246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.305610 (E_RNA) where: Base-Base interactions energy: -434.400 where: short stacking energy: -172.095 Base-Backbone interact. energy: 1.224 local terms energy: -212.129511 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -54.493 flat angles C4'-P-C4' energy: -48.393 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -39.100 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: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -668.801771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.801771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.041823 (E_RNA) where: Base-Base interactions energy: -467.027 where: short stacking energy: -179.437 Base-Backbone interact. energy: -0.906 local terms energy: -203.109248 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -54.435 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -535.648668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.648668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.827949 (E_RNA) where: Base-Base interactions energy: -374.057 where: short stacking energy: -153.307 Base-Backbone interact. energy: 0.500 local terms energy: -173.271287 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -33.012 Dist. restrs. and SS energy: 11.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -876.778928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.778928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.257443 (E_RNA) where: Base-Base interactions energy: -608.558 where: short stacking energy: -262.797 Base-Backbone interact. energy: -0.179 local terms energy: -269.520907 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -58.769 flat angles P-C4'-P energy: -45.914 tors. eta vs tors. theta energy: -76.416 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -865.567119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.567119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.446570 (E_RNA) where: Base-Base interactions energy: -588.628 where: short stacking energy: -249.214 Base-Backbone interact. energy: -0.373 local terms energy: -277.445642 where: bonds (distance) C4'-P energy: -52.469 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -77.945 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: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -834.440903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.440903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.414977 (E_RNA) where: Base-Base interactions energy: -562.628 where: short stacking energy: -241.403 Base-Backbone interact. energy: -0.691 local terms energy: -273.095759 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -58.210 flat angles P-C4'-P energy: -41.384 tors. eta vs tors. theta energy: -69.069 Dist. restrs. and SS energy: 1.974 (S_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: 231 Temperature: 1.050000 Total energy: -815.259910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.259910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.660187 (E_RNA) where: Base-Base interactions energy: -550.960 where: short stacking energy: -228.039 Base-Backbone interact. energy: -0.692 local terms energy: -264.007964 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -59.172 flat angles P-C4'-P energy: -46.826 tors. eta vs tors. theta energy: -66.937 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -798.529308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.529308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.959582 (E_RNA) where: Base-Base interactions energy: -545.114 where: short stacking energy: -230.051 Base-Backbone interact. energy: -0.741 local terms energy: -253.104200 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -70.063 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -779.836300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.836300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.671593 (E_RNA) where: Base-Base interactions energy: -537.788 where: short stacking energy: -221.807 Base-Backbone interact. energy: -0.905 local terms energy: -241.977797 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -67.468 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -719.772258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.772258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.772141 (E_RNA) where: Base-Base interactions energy: -514.000 where: short stacking energy: -201.404 Base-Backbone interact. energy: -0.427 local terms energy: -206.345588 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -55.527 Dist. restrs. and SS energy: 1.000 (S_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: 231 Temperature: 1.250000 Total energy: -680.382198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.382198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.994539 (E_RNA) where: Base-Base interactions energy: -480.808 where: short stacking energy: -185.398 Base-Backbone interact. energy: -1.202 local terms energy: -204.984482 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -592.194731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.194731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.619134 (E_RNA) where: Base-Base interactions energy: -419.167 where: short stacking energy: -159.029 Base-Backbone interact. energy: 2.160 local terms energy: -179.612703 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -537.769101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.769101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.234763 (E_RNA) where: Base-Base interactions energy: -354.294 where: short stacking energy: -156.211 Base-Backbone interact. energy: -0.627 local terms energy: -198.313737 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 15.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -889.344195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.344195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.633552 (E_RNA) where: Base-Base interactions energy: -609.398 where: short stacking energy: -256.818 Base-Backbone interact. energy: -0.226 local terms energy: -280.009157 where: bonds (distance) C4'-P energy: -57.375 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -57.244 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -77.102 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: 232 Temperature: 0.950000 Total energy: -882.081123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.081123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.200941 (E_RNA) where: Base-Base interactions energy: -616.823 where: short stacking energy: -254.577 Base-Backbone interact. energy: -1.600 local terms energy: -264.778246 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -60.391 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -73.618 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: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -851.220789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.220789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.579141 (E_RNA) where: Base-Base interactions energy: -588.406 where: short stacking energy: -240.709 Base-Backbone interact. energy: -0.153 local terms energy: -263.020526 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -70.111 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: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -822.042138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.042138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.994269 (E_RNA) where: Base-Base interactions energy: -568.646 where: short stacking energy: -236.210 Base-Backbone interact. energy: -0.095 local terms energy: -254.253665 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -56.570 flat angles P-C4'-P energy: -46.040 tors. eta vs tors. theta energy: -63.903 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -797.942629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.942629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.508977 (E_RNA) where: Base-Base interactions energy: -530.560 where: short stacking energy: -233.721 Base-Backbone interact. energy: -0.738 local terms energy: -267.211488 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -37.136 tors. eta vs tors. theta energy: -70.670 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -769.416564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.416564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.359134 (E_RNA) where: Base-Base interactions energy: -529.409 where: short stacking energy: -208.420 Base-Backbone interact. energy: -0.438 local terms energy: -240.511507 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -56.608 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -58.588 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -736.954642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.954642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.046147 (E_RNA) where: Base-Base interactions energy: -525.982 where: short stacking energy: -204.292 Base-Backbone interact. energy: -0.052 local terms energy: -213.012578 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -53.895 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -695.731677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.731677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.916947 (E_RNA) where: Base-Base interactions energy: -502.780 where: short stacking energy: -205.815 Base-Backbone interact. energy: 3.097 local terms energy: -201.234261 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -60.502 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -597.310742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.310742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.158208 (E_RNA) where: Base-Base interactions energy: -425.573 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.383 local terms energy: -176.202935 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -559.349873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.349873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.598704 (E_RNA) where: Base-Base interactions energy: -396.725 where: short stacking energy: -148.750 Base-Backbone interact. energy: -1.082 local terms energy: -176.792298 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 15.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -887.951322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.951322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.366106 (E_RNA) where: Base-Base interactions energy: -622.891 where: short stacking energy: -266.836 Base-Backbone interact. energy: -0.194 local terms energy: -265.280939 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -55.977 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -81.748 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -853.431756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.431756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.945115 (E_RNA) where: Base-Base interactions energy: -590.226 where: short stacking energy: -253.723 Base-Backbone interact. energy: -0.410 local terms energy: -264.308534 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -58.703 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -72.986 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -860.606184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.606184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.072355 (E_RNA) where: Base-Base interactions energy: -590.536 where: short stacking energy: -232.482 Base-Backbone interact. energy: -0.189 local terms energy: -271.347006 where: bonds (distance) C4'-P energy: -50.720 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -54.923 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -73.201 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: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -796.415340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.415340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.560681 (E_RNA) where: Base-Base interactions energy: -547.141 where: short stacking energy: -218.083 Base-Backbone interact. energy: 1.559 local terms energy: -251.977941 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -44.829 tors. eta vs tors. theta energy: -66.946 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -789.154982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.154982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.477684 (E_RNA) where: Base-Base interactions energy: -539.779 where: short stacking energy: -222.083 Base-Backbone interact. energy: -0.901 local terms energy: -249.798461 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -74.109 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -793.189689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.189689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.689378 (E_RNA) where: Base-Base interactions energy: -546.732 where: short stacking energy: -227.465 Base-Backbone interact. energy: 3.851 local terms energy: -250.808020 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -60.321 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -66.771 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: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -744.683884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.683884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.290899 (E_RNA) where: Base-Base interactions energy: -516.962 where: short stacking energy: -214.751 Base-Backbone interact. energy: -1.591 local terms energy: -226.737518 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -58.255 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -718.221913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.221913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.914032 (E_RNA) where: Base-Base interactions energy: -492.656 where: short stacking energy: -190.255 Base-Backbone interact. energy: 0.459 local terms energy: -226.716421 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -53.697 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -597.874890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.874890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.289345 (E_RNA) where: Base-Base interactions energy: -415.783 where: short stacking energy: -166.741 Base-Backbone interact. energy: 2.592 local terms energy: -196.098057 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 11.414 (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: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -582.653971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.653971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.579411 (E_RNA) where: Base-Base interactions energy: -394.297 where: short stacking energy: -147.565 Base-Backbone interact. energy: 0.892 local terms energy: -197.173999 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 7.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -888.869765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.869765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.376740 (E_RNA) where: Base-Base interactions energy: -612.257 where: short stacking energy: -266.916 Base-Backbone interact. energy: -0.352 local terms energy: -276.767685 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -44.843 tors. eta vs tors. theta energy: -80.278 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: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -884.094043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.094043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.826067 (E_RNA) where: Base-Base interactions energy: -603.582 where: short stacking energy: -260.985 Base-Backbone interact. energy: -0.252 local terms energy: -282.227717 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -60.167 flat angles P-C4'-P energy: -43.525 tors. eta vs tors. theta energy: -82.664 Dist. restrs. and SS energy: 1.732 (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: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -858.368458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.368458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.867123 (E_RNA) where: Base-Base interactions energy: -592.574 where: short stacking energy: -253.120 Base-Backbone interact. energy: 2.353 local terms energy: -268.645751 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -42.286 tors. eta vs tors. theta energy: -78.082 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: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -819.440399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.440399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.274053 (E_RNA) where: Base-Base interactions energy: -580.920 where: short stacking energy: -226.588 Base-Backbone interact. energy: -1.285 local terms energy: -238.068764 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -64.431 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: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -811.634943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.634943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.996374 (E_RNA) where: Base-Base interactions energy: -550.843 where: short stacking energy: -219.848 Base-Backbone interact. energy: -1.229 local terms energy: -259.923939 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -56.395 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -72.725 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -769.982760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.982760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.041318 (E_RNA) where: Base-Base interactions energy: -532.650 where: short stacking energy: -217.434 Base-Backbone interact. energy: -0.282 local terms energy: -239.109080 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -57.171 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -63.204 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -748.254946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.254946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.119640 (E_RNA) where: Base-Base interactions energy: -536.351 where: short stacking energy: -212.906 Base-Backbone interact. energy: -0.728 local terms energy: -212.040841 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -56.949 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: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -716.630681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.630681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.276348 (E_RNA) where: Base-Base interactions energy: -491.071 where: short stacking energy: -198.465 Base-Backbone interact. energy: -0.674 local terms energy: -225.532010 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -59.869 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: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -641.790505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.790505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.439863 (E_RNA) where: Base-Base interactions energy: -447.616 where: short stacking energy: -177.766 Base-Backbone interact. energy: -0.019 local terms energy: -197.804674 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -572.099537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.099537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.956494 (E_RNA) where: Base-Base interactions energy: -396.058 where: short stacking energy: -150.789 Base-Backbone interact. energy: -0.805 local terms energy: -180.093455 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: 4.857 (S_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: 235 Temperature: 0.900000 Total energy: -897.476434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.476434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.645934 (E_RNA) where: Base-Base interactions energy: -608.231 where: short stacking energy: -281.827 Base-Backbone interact. energy: -0.647 local terms energy: -290.767873 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -60.850 flat angles P-C4'-P energy: -44.125 tors. eta vs tors. theta energy: -82.884 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -874.190939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.190939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.007387 (E_RNA) where: Base-Base interactions energy: -591.178 where: short stacking energy: -254.000 Base-Backbone interact. energy: -0.447 local terms energy: -284.382905 where: bonds (distance) C4'-P energy: -55.206 bonds (distance) P-C4' energy: -52.429 flat angles C4'-P-C4' energy: -62.500 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -77.446 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -843.176574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.176574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.726677 (E_RNA) where: Base-Base interactions energy: -579.301 where: short stacking energy: -243.174 Base-Backbone interact. energy: 0.012 local terms energy: -264.437651 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -59.046 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -73.409 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: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -815.782167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.782167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.332057 (E_RNA) where: Base-Base interactions energy: -569.449 where: short stacking energy: -244.975 Base-Backbone interact. energy: 0.958 local terms energy: -248.841247 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -72.865 Dist. restrs. and SS energy: 1.550 (S_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: -803.046435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.046435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.642992 (E_RNA) where: Base-Base interactions energy: -559.213 where: short stacking energy: -240.670 Base-Backbone interact. energy: -1.535 local terms energy: -244.895179 where: bonds (distance) C4'-P energy: -50.680 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -69.727 Dist. restrs. and SS energy: 2.597 (S_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: 235 Temperature: 1.150000 Total energy: -781.524467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.524467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.109937 (E_RNA) where: Base-Base interactions energy: -536.597 where: short stacking energy: -214.047 Base-Backbone interact. energy: -0.501 local terms energy: -245.011702 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -63.749 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: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -754.145488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.145488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.348308 (E_RNA) where: Base-Base interactions energy: -519.249 where: short stacking energy: -203.493 Base-Backbone interact. energy: -1.122 local terms energy: -234.977479 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -56.402 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -53.644 Dist. restrs. and SS energy: 1.203 (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: 235 Temperature: 1.250000 Total energy: -720.769664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.769664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.776079 (E_RNA) where: Base-Base interactions energy: -504.599 where: short stacking energy: -209.257 Base-Backbone interact. energy: -0.333 local terms energy: -221.844118 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -58.818 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -618.534976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.534976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.750893 (E_RNA) where: Base-Base interactions energy: -411.532 where: short stacking energy: -157.538 Base-Backbone interact. energy: -1.105 local terms energy: -212.114659 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -55.348 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -598.826740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.826740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.866894 (E_RNA) where: Base-Base interactions energy: -411.143 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.629 local terms energy: -193.094201 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 6.040 (S_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: 236 Temperature: 0.900000 Total energy: -911.974733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.974733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.280612 (E_RNA) where: Base-Base interactions energy: -626.667 where: short stacking energy: -269.407 Base-Backbone interact. energy: -0.567 local terms energy: -286.046349 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -57.638 flat angles P-C4'-P energy: -45.482 tors. eta vs tors. theta energy: -78.519 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -872.786226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.786226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.572600 (E_RNA) where: Base-Base interactions energy: -597.031 where: short stacking energy: -277.641 Base-Backbone interact. energy: -0.577 local terms energy: -275.965118 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -52.188 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -39.311 tors. eta vs tors. theta energy: -82.407 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -823.718315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.718315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.809758 (E_RNA) where: Base-Base interactions energy: -559.933 where: short stacking energy: -233.673 Base-Backbone interact. energy: -1.872 local terms energy: -263.005057 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -57.186 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -70.955 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -826.867073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.867073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.413720 (E_RNA) where: Base-Base interactions energy: -569.662 where: short stacking energy: -226.434 Base-Backbone interact. energy: 0.535 local terms energy: -258.287112 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -68.564 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: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -802.771815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.771815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.408313 (E_RNA) where: Base-Base interactions energy: -562.827 where: short stacking energy: -233.448 Base-Backbone interact. energy: -0.524 local terms energy: -241.057075 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -66.958 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -776.851105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.851105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.048318 (E_RNA) where: Base-Base interactions energy: -538.832 where: short stacking energy: -213.253 Base-Backbone interact. energy: -0.021 local terms energy: -239.195231 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -52.710 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -57.761 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -710.051095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.051095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.181037 (E_RNA) where: Base-Base interactions energy: -494.393 where: short stacking energy: -204.249 Base-Backbone interact. energy: -1.108 local terms energy: -219.679182 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -54.592 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -739.469500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.469500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.452797 (E_RNA) where: Base-Base interactions energy: -510.301 where: short stacking energy: -202.370 Base-Backbone interact. energy: -0.385 local terms energy: -229.767145 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -62.903 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -597.726761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.726761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.717115 (E_RNA) where: Base-Base interactions energy: -414.873 where: short stacking energy: -173.149 Base-Backbone interact. energy: 1.387 local terms energy: -194.231886 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 9.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -623.653236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.653236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.061013 (E_RNA) where: Base-Base interactions energy: -433.680 where: short stacking energy: -165.243 Base-Backbone interact. energy: -2.675 local terms energy: -189.705740 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -893.099156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.099156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.365236 (E_RNA) where: Base-Base interactions energy: -608.779 where: short stacking energy: -263.456 Base-Backbone interact. energy: -0.775 local terms energy: -284.811012 where: bonds (distance) C4'-P energy: -58.280 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -38.510 tors. eta vs tors. theta energy: -78.833 Dist. restrs. and SS energy: 1.266 (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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -883.417016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.417016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.103155 (E_RNA) where: Base-Base interactions energy: -601.366 where: short stacking energy: -255.506 Base-Backbone interact. energy: -0.489 local terms energy: -282.248434 where: bonds (distance) C4'-P energy: -54.030 bonds (distance) P-C4' energy: -53.738 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -82.552 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -848.711834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.711834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.621181 (E_RNA) where: Base-Base interactions energy: -592.706 where: short stacking energy: -249.712 Base-Backbone interact. energy: -0.349 local terms energy: -256.565925 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -58.017 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -72.836 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: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -826.860779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.860779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.310624 (E_RNA) where: Base-Base interactions energy: -579.254 where: short stacking energy: -248.578 Base-Backbone interact. energy: 0.148 local terms energy: -248.204643 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -56.434 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -69.242 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -794.058918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.058918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.260225 (E_RNA) where: Base-Base interactions energy: -546.044 where: short stacking energy: -220.595 Base-Backbone interact. energy: 0.242 local terms energy: -250.458226 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -68.781 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -765.328973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.328973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.072451 (E_RNA) where: Base-Base interactions energy: -535.336 where: short stacking energy: -204.699 Base-Backbone interact. energy: 1.992 local terms energy: -232.728446 where: bonds (distance) C4'-P energy: -48.744 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -56.557 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: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -723.251884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.251884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.252220 (E_RNA) where: Base-Base interactions energy: -511.821 where: short stacking energy: -200.052 Base-Backbone interact. energy: 0.876 local terms energy: -214.306854 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -59.165 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -754.473336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.473336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.787992 (E_RNA) where: Base-Base interactions energy: -517.693 where: short stacking energy: -203.417 Base-Backbone interact. energy: 2.027 local terms energy: -240.122083 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -65.785 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -596.600066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.600066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.576649 (E_RNA) where: Base-Base interactions energy: -430.871 where: short stacking energy: -156.174 Base-Backbone interact. energy: 3.657 local terms energy: -173.362311 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -30.498 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -615.121741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.121741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.022225 (E_RNA) where: Base-Base interactions energy: -440.401 where: short stacking energy: -162.465 Base-Backbone interact. energy: -2.363 local terms energy: -175.257377 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -895.385755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.385755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.898352 (E_RNA) where: Base-Base interactions energy: -622.465 where: short stacking energy: -268.423 Base-Backbone interact. energy: -0.657 local terms energy: -272.776254 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -79.886 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -860.762016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.762016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.591953 (E_RNA) where: Base-Base interactions energy: -587.904 where: short stacking energy: -250.546 Base-Backbone interact. energy: 0.226 local terms energy: -273.913959 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -54.783 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -42.445 tors. eta vs tors. theta energy: -75.132 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -845.010777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.010777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.196202 (E_RNA) where: Base-Base interactions energy: -596.053 where: short stacking energy: -255.224 Base-Backbone interact. energy: 2.366 local terms energy: -253.181177 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -68.120 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -797.505320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.505320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.418782 (E_RNA) where: Base-Base interactions energy: -557.288 where: short stacking energy: -228.940 Base-Backbone interact. energy: -1.204 local terms energy: -239.927298 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -64.364 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: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -791.189436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.189436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.853661 (E_RNA) where: Base-Base interactions energy: -541.696 where: short stacking energy: -213.194 Base-Backbone interact. energy: -0.175 local terms energy: -250.982384 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -65.739 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: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -803.774064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.774064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.026020 (E_RNA) where: Base-Base interactions energy: -550.948 where: short stacking energy: -217.765 Base-Backbone interact. energy: 0.724 local terms energy: -253.801944 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -57.741 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -42.367 tors. eta vs tors. theta energy: -62.086 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: 238 Temperature: 1.200000 Total energy: -769.938690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.938690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.160597 (E_RNA) where: Base-Base interactions energy: -540.067 where: short stacking energy: -223.785 Base-Backbone interact. energy: -1.117 local terms energy: -229.976867 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -66.557 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -744.982345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.982345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.450970 (E_RNA) where: Base-Base interactions energy: -533.852 where: short stacking energy: -193.009 Base-Backbone interact. energy: 4.491 local terms energy: -216.089446 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -48.672 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: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -636.345903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.345903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.601934 (E_RNA) where: Base-Base interactions energy: -445.345 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.589 local terms energy: -196.499547 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -610.428456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.428456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.346070 (E_RNA) where: Base-Base interactions energy: -423.867 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.412 local terms energy: -191.067260 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -39.432 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: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -885.518046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.518046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.026399 (E_RNA) where: Base-Base interactions energy: -610.122 where: short stacking energy: -255.229 Base-Backbone interact. energy: -0.045 local terms energy: -275.859773 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -56.009 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -77.358 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -867.403481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.403481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.184224 (E_RNA) where: Base-Base interactions energy: -581.892 where: short stacking energy: -246.487 Base-Backbone interact. energy: -0.380 local terms energy: -286.911514 where: bonds (distance) C4'-P energy: -53.438 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -61.747 flat angles P-C4'-P energy: -40.430 tors. eta vs tors. theta energy: -81.987 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -871.541864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.541864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.655226 (E_RNA) where: Base-Base interactions energy: -602.797 where: short stacking energy: -250.674 Base-Backbone interact. energy: -0.938 local terms energy: -268.920219 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -54.325 flat angles C4'-P-C4' energy: -55.432 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -75.687 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -824.429504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.429504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.051798 (E_RNA) where: Base-Base interactions energy: -571.108 where: short stacking energy: -240.759 Base-Backbone interact. energy: -0.090 local terms energy: -253.854308 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -57.003 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -68.027 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: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -777.740361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.740361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.821025 (E_RNA) where: Base-Base interactions energy: -537.584 where: short stacking energy: -221.598 Base-Backbone interact. energy: 1.534 local terms energy: -242.771199 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -66.870 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -783.343973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.343973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.973735 (E_RNA) where: Base-Base interactions energy: -540.557 where: short stacking energy: -231.147 Base-Backbone interact. energy: 0.378 local terms energy: -244.794877 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -75.158 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -774.183823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.183823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.539180 (E_RNA) where: Base-Base interactions energy: -544.848 where: short stacking energy: -205.489 Base-Backbone interact. energy: -0.498 local terms energy: -231.192447 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -54.438 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -57.226 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -735.449215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.449215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.772477 (E_RNA) where: Base-Base interactions energy: -507.457 where: short stacking energy: -188.724 Base-Backbone interact. energy: -0.824 local terms energy: -228.491857 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -44.404 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -608.046269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.046269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.468393 (E_RNA) where: Base-Base interactions energy: -413.785 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.644 local terms energy: -198.039386 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 4.422 (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: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -561.892916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.892916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.893949 (E_RNA) where: Base-Base interactions energy: -386.915 where: short stacking energy: -132.280 Base-Backbone interact. energy: -0.268 local terms energy: -179.711286 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -55.986 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -18.909 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: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -878.350587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.350587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.666826 (E_RNA) where: Base-Base interactions energy: -594.453 where: short stacking energy: -256.535 Base-Backbone interact. energy: -0.309 local terms energy: -283.905011 where: bonds (distance) C4'-P energy: -60.783 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -81.189 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -870.507644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.507644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.302227 (E_RNA) where: Base-Base interactions energy: -599.200 where: short stacking energy: -244.581 Base-Backbone interact. energy: -1.047 local terms energy: -272.055807 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -52.956 flat angles C4'-P-C4' energy: -54.200 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -75.317 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -854.223836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.223836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.766272 (E_RNA) where: Base-Base interactions energy: -581.798 where: short stacking energy: -243.741 Base-Backbone interact. energy: -1.264 local terms energy: -271.704526 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -54.099 flat angles C4'-P-C4' energy: -55.707 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -74.643 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -823.045613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.045613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.983975 (E_RNA) where: Base-Base interactions energy: -566.363 where: short stacking energy: -232.016 Base-Backbone interact. energy: -0.627 local terms energy: -256.994009 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -70.835 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: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -782.253794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.253794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.589067 (E_RNA) where: Base-Base interactions energy: -540.056 where: short stacking energy: -207.637 Base-Backbone interact. energy: -0.706 local terms energy: -241.827346 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -58.390 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: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -772.467307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.467307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.518151 (E_RNA) where: Base-Base interactions energy: -544.880 where: short stacking energy: -220.254 Base-Backbone interact. energy: -0.399 local terms energy: -228.239224 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -56.512 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -64.630 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -752.068209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.068209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.197185 (E_RNA) where: Base-Base interactions energy: -537.471 where: short stacking energy: -223.067 Base-Backbone interact. energy: -0.297 local terms energy: -216.429034 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -58.205 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -741.116569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.116569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.516594 (E_RNA) where: Base-Base interactions energy: -498.007 where: short stacking energy: -199.182 Base-Backbone interact. energy: -1.053 local terms energy: -243.456490 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -58.870 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -64.598 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -612.286870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.286870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.670053 (E_RNA) where: Base-Base interactions energy: -413.029 where: short stacking energy: -170.095 Base-Backbone interact. energy: -1.053 local terms energy: -202.588029 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 4.383 (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: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -574.486889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.486889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.047823 (E_RNA) where: Base-Base interactions energy: -418.840 where: short stacking energy: -167.070 Base-Backbone interact. energy: -1.221 local terms energy: -160.986882 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 6.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -895.049365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.049365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.077077 (E_RNA) where: Base-Base interactions energy: -598.881 where: short stacking energy: -254.344 Base-Backbone interact. energy: -0.690 local terms energy: -297.505597 where: bonds (distance) C4'-P energy: -54.633 bonds (distance) P-C4' energy: -54.197 flat angles C4'-P-C4' energy: -60.454 flat angles P-C4'-P energy: -48.758 tors. eta vs tors. theta energy: -79.463 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -845.966259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.966259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.618752 (E_RNA) where: Base-Base interactions energy: -577.871 where: short stacking energy: -234.294 Base-Backbone interact. energy: 0.107 local terms energy: -268.854734 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -54.763 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -67.979 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: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -834.678653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.678653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.908808 (E_RNA) where: Base-Base interactions energy: -577.104 where: short stacking energy: -249.634 Base-Backbone interact. energy: -0.456 local terms energy: -259.016139 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -75.161 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -815.559752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.559752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.073825 (E_RNA) where: Base-Base interactions energy: -549.097 where: short stacking energy: -227.027 Base-Backbone interact. energy: -1.388 local terms energy: -266.588655 where: bonds (distance) C4'-P energy: -52.786 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -60.236 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -69.413 Dist. restrs. and SS energy: 1.514 (S_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: -782.919671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.919671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.865696 (E_RNA) where: Base-Base interactions energy: -535.358 where: short stacking energy: -219.431 Base-Backbone interact. energy: -0.373 local terms energy: -249.134870 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -60.267 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -63.116 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -794.836378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.836378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.862935 (E_RNA) where: Base-Base interactions energy: -557.766 where: short stacking energy: -214.326 Base-Backbone interact. energy: -0.913 local terms energy: -237.184073 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -42.218 tors. eta vs tors. theta energy: -58.014 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -747.504993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.504993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.070026 (E_RNA) where: Base-Base interactions energy: -519.885 where: short stacking energy: -214.949 Base-Backbone interact. energy: 2.558 local terms energy: -232.743937 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -62.268 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: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -718.377918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.377918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.390581 (E_RNA) where: Base-Base interactions energy: -504.720 where: short stacking energy: -197.357 Base-Backbone interact. energy: 0.101 local terms energy: -214.771875 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -52.434 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: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -612.542006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.542006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.649767 (E_RNA) where: Base-Base interactions energy: -441.229 where: short stacking energy: -169.102 Base-Backbone interact. energy: 1.019 local terms energy: -176.439379 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 4.108 (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: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -554.368075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.368075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.556244 (E_RNA) where: Base-Base interactions energy: -387.171 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.269 local terms energy: -176.117026 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 9.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -895.640570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.640570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.087158 (E_RNA) where: Base-Base interactions energy: -598.147 where: short stacking energy: -264.911 Base-Backbone interact. energy: 1.068 local terms energy: -299.008578 where: bonds (distance) C4'-P energy: -59.346 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -61.488 flat angles P-C4'-P energy: -48.627 tors. eta vs tors. theta energy: -80.094 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: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -854.086928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.086928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.407705 (E_RNA) where: Base-Base interactions energy: -592.982 where: short stacking energy: -259.068 Base-Backbone interact. energy: -0.175 local terms energy: -261.250281 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -69.522 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: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -834.352691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.352691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.720357 (E_RNA) where: Base-Base interactions energy: -573.223 where: short stacking energy: -230.536 Base-Backbone interact. energy: -2.802 local terms energy: -258.695413 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -55.801 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -66.517 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: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -855.687696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.687696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.940950 (E_RNA) where: Base-Base interactions energy: -589.410 where: short stacking energy: -257.054 Base-Backbone interact. energy: -0.783 local terms energy: -267.747198 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -54.603 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -80.440 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -792.061317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.061317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.846917 (E_RNA) where: Base-Base interactions energy: -545.843 where: short stacking energy: -225.714 Base-Backbone interact. energy: 1.134 local terms energy: -248.137852 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -53.860 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -63.685 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -789.558502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.558502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.117976 (E_RNA) where: Base-Base interactions energy: -544.378 where: short stacking energy: -229.828 Base-Backbone interact. energy: -0.685 local terms energy: -246.055458 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -51.649 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -68.132 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -734.458241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.458241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.930567 (E_RNA) where: Base-Base interactions energy: -523.154 where: short stacking energy: -199.217 Base-Backbone interact. energy: -1.204 local terms energy: -211.572833 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -737.204135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.204135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.519580 (E_RNA) where: Base-Base interactions energy: -517.408 where: short stacking energy: -207.741 Base-Backbone interact. energy: 1.152 local terms energy: -222.263888 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -55.120 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -57.533 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -621.326116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.326116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.780348 (E_RNA) where: Base-Base interactions energy: -432.992 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.689 local terms energy: -199.099395 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 11.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -608.063323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.063323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.351929 (E_RNA) where: Base-Base interactions energy: -421.244 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.909 local terms energy: -193.199202 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -40.007 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: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -901.164776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.164776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.180547 (E_RNA) where: Base-Base interactions energy: -633.692 where: short stacking energy: -278.624 Base-Backbone interact. energy: 0.681 local terms energy: -269.169625 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -54.338 flat angles P-C4'-P energy: -43.736 tors. eta vs tors. theta energy: -83.179 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -855.639060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.639060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.255755 (E_RNA) where: Base-Base interactions energy: -583.461 where: short stacking energy: -244.522 Base-Backbone interact. energy: -1.063 local terms energy: -271.732021 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -56.425 flat angles C4'-P-C4' energy: -55.624 flat angles P-C4'-P energy: -48.810 tors. eta vs tors. theta energy: -67.557 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: 243 Temperature: 1.000000 Total energy: -850.131737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.131737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.631628 (E_RNA) where: Base-Base interactions energy: -581.655 where: short stacking energy: -232.222 Base-Backbone interact. energy: 0.450 local terms energy: -271.427194 where: bonds (distance) C4'-P energy: -51.725 bonds (distance) P-C4' energy: -52.647 flat angles C4'-P-C4' energy: -56.676 flat angles P-C4'-P energy: -43.607 tors. eta vs tors. theta energy: -66.773 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -821.798158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.798158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.497446 (E_RNA) where: Base-Base interactions energy: -561.040 where: short stacking energy: -220.033 Base-Backbone interact. energy: -0.985 local terms energy: -260.472366 where: bonds (distance) C4'-P energy: -51.935 bonds (distance) P-C4' energy: -53.719 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -71.042 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -817.083268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.083268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.044953 (E_RNA) where: Base-Base interactions energy: -551.359 where: short stacking energy: -223.941 Base-Backbone interact. energy: -0.219 local terms energy: -268.467126 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -57.251 flat angles C4'-P-C4' energy: -58.848 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -67.218 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -756.997796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.997796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.520332 (E_RNA) where: Base-Base interactions energy: -523.971 where: short stacking energy: -206.121 Base-Backbone interact. energy: 0.037 local terms energy: -234.586432 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -58.146 Dist. restrs. and SS energy: 1.523 (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: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -716.427216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.427216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.845668 (E_RNA) where: Base-Base interactions energy: -495.613 where: short stacking energy: -202.689 Base-Backbone interact. energy: -2.186 local terms energy: -220.046554 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -45.006 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: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -732.684373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.684373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.220301 (E_RNA) where: Base-Base interactions energy: -509.373 where: short stacking energy: -203.944 Base-Backbone interact. energy: -0.618 local terms energy: -224.229467 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -53.362 Dist. restrs. and SS energy: 1.536 (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: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -578.092236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.092236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.120953 (E_RNA) where: Base-Base interactions energy: -385.055 where: short stacking energy: -146.049 Base-Backbone interact. energy: -1.756 local terms energy: -202.310100 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: 11.029 (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: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -601.398795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.398795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.849898 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -137.952 Base-Backbone interact. energy: -0.580 local terms energy: -195.307174 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -29.736 Dist. restrs. and SS energy: 2.451 (S_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: -886.181533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.181533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.417233 (E_RNA) where: Base-Base interactions energy: -617.780 where: short stacking energy: -246.930 Base-Backbone interact. energy: -0.246 local terms energy: -268.390858 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -55.523 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -78.171 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: 244 Temperature: 0.950000 Total energy: -844.112179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.112179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.759258 (E_RNA) where: Base-Base interactions energy: -578.157 where: short stacking energy: -251.834 Base-Backbone interact. energy: -0.605 local terms energy: -265.997275 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -55.339 flat angles P-C4'-P energy: -43.972 tors. eta vs tors. theta energy: -72.259 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -829.908703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.908703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.067904 (E_RNA) where: Base-Base interactions energy: -559.542 where: short stacking energy: -236.159 Base-Backbone interact. energy: -0.819 local terms energy: -270.706853 where: bonds (distance) C4'-P energy: -54.024 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -69.501 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -846.444410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.444410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.801740 (E_RNA) where: Base-Base interactions energy: -581.492 where: short stacking energy: -245.402 Base-Backbone interact. energy: 0.053 local terms energy: -267.363283 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -44.127 tors. eta vs tors. theta energy: -70.259 Dist. restrs. and SS energy: 2.357 (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: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -800.708060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.708060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.262801 (E_RNA) where: Base-Base interactions energy: -547.829 where: short stacking energy: -223.403 Base-Backbone interact. energy: -0.059 local terms energy: -255.374536 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -72.796 Dist. restrs. and SS energy: 2.555 (S_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: 244 Temperature: 1.150000 Total energy: -775.516332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.516332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.178181 (E_RNA) where: Base-Base interactions energy: -534.988 where: short stacking energy: -212.479 Base-Backbone interact. energy: -0.663 local terms energy: -240.526989 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -64.051 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: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -758.144014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.144014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.336291 (E_RNA) where: Base-Base interactions energy: -527.472 where: short stacking energy: -205.164 Base-Backbone interact. energy: -0.392 local terms energy: -231.472596 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -55.404 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -717.552000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.552000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.265009 (E_RNA) where: Base-Base interactions energy: -501.963 where: short stacking energy: -190.948 Base-Backbone interact. energy: 0.965 local terms energy: -218.267840 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -53.350 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -594.262148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.262148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.362256 (E_RNA) where: Base-Base interactions energy: -406.008 where: short stacking energy: -174.752 Base-Backbone interact. energy: -0.007 local terms energy: -194.347121 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -540.110785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.110785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.689512 (E_RNA) where: Base-Base interactions energy: -376.855 where: short stacking energy: -140.777 Base-Backbone interact. energy: 3.174 local terms energy: -175.008428 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 8.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -892.404197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.404197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.914516 (E_RNA) where: Base-Base interactions energy: -600.601 where: short stacking energy: -257.143 Base-Backbone interact. energy: -3.695 local terms energy: -289.618296 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -55.506 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -41.187 tors. eta vs tors. theta energy: -86.207 Dist. restrs. and SS energy: 1.510 (S_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: 245 Temperature: 0.950000 Total energy: -848.847807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.847807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.498348 (E_RNA) where: Base-Base interactions energy: -581.092 where: short stacking energy: -238.785 Base-Backbone interact. energy: -0.141 local terms energy: -268.265666 where: bonds (distance) C4'-P energy: -51.582 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -39.070 tors. eta vs tors. theta energy: -71.631 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: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -858.693737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.693737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.916852 (E_RNA) where: Base-Base interactions energy: -601.936 where: short stacking energy: -233.672 Base-Backbone interact. energy: -0.830 local terms energy: -257.151404 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -52.847 flat angles C4'-P-C4' energy: -56.777 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -69.402 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -842.837336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.837336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.874555 (E_RNA) where: Base-Base interactions energy: -578.412 where: short stacking energy: -253.029 Base-Backbone interact. energy: -0.587 local terms energy: -265.875775 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -78.798 Dist. restrs. and SS energy: 2.037 (S_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: 245 Temperature: 1.100000 Total energy: -809.801034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.801034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.552506 (E_RNA) where: Base-Base interactions energy: -580.445 where: short stacking energy: -226.919 Base-Backbone interact. energy: 2.445 local terms energy: -232.552476 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -58.747 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -60.268 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -783.583989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.583989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.939000 (E_RNA) where: Base-Base interactions energy: -541.027 where: short stacking energy: -233.527 Base-Backbone interact. energy: -0.120 local terms energy: -243.791860 where: bonds (distance) C4'-P energy: -51.399 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -63.676 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -750.183932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.183932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.104445 (E_RNA) where: Base-Base interactions energy: -524.910 where: short stacking energy: -212.264 Base-Backbone interact. energy: -2.280 local terms energy: -224.914543 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -65.059 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -699.967818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.967818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.351005 (E_RNA) where: Base-Base interactions energy: -497.566 where: short stacking energy: -180.407 Base-Backbone interact. energy: -1.818 local terms energy: -201.967881 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -41.971 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: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -603.370406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.370406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.436831 (E_RNA) where: Base-Base interactions energy: -402.365 where: short stacking energy: -157.560 Base-Backbone interact. energy: -1.043 local terms energy: -206.029641 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -550.958479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.958479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.465873 (E_RNA) where: Base-Base interactions energy: -389.287 where: short stacking energy: -145.936 Base-Backbone interact. energy: 4.782 local terms energy: -175.961111 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -26.582 Dist. restrs. and SS energy: 9.507 (S_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: -897.333410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.333410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.305742 (E_RNA) where: Base-Base interactions energy: -624.774 where: short stacking energy: -258.888 Base-Backbone interact. energy: -0.422 local terms energy: -273.799945 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -54.985 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -40.830 tors. eta vs tors. theta energy: -81.406 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -856.760658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.760658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.123129 (E_RNA) where: Base-Base interactions energy: -587.882 where: short stacking energy: -255.283 Base-Backbone interact. energy: -0.611 local terms energy: -269.630660 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -57.847 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -80.150 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -855.000623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.000623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.152990 (E_RNA) where: Base-Base interactions energy: -593.175 where: short stacking energy: -243.333 Base-Backbone interact. energy: 0.991 local terms energy: -263.969232 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -54.092 flat angles C4'-P-C4' energy: -60.265 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -64.927 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -845.858667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.858667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.706306 (E_RNA) where: Base-Base interactions energy: -587.128 where: short stacking energy: -236.755 Base-Backbone interact. energy: -0.790 local terms energy: -259.788491 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -55.799 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -71.633 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -813.057769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.057769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.891003 (E_RNA) where: Base-Base interactions energy: -551.522 where: short stacking energy: -236.283 Base-Backbone interact. energy: -0.538 local terms energy: -261.831154 where: bonds (distance) C4'-P energy: -53.999 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -66.709 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: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -752.067455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.067455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.238012 (E_RNA) where: Base-Base interactions energy: -540.396 where: short stacking energy: -201.050 Base-Backbone interact. energy: -0.856 local terms energy: -211.986102 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -62.804 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -766.304999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.304999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.013527 (E_RNA) where: Base-Base interactions energy: -524.481 where: short stacking energy: -202.270 Base-Backbone interact. energy: -2.047 local terms energy: -240.486329 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -61.221 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -723.564927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.564927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.382493 (E_RNA) where: Base-Base interactions energy: -512.528 where: short stacking energy: -188.575 Base-Backbone interact. energy: -0.816 local terms energy: -211.038527 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -631.552731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.552731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.831019 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -172.522 Base-Backbone interact. energy: -1.207 local terms energy: -221.780551 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -54.375 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 9.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -550.004122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.004122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.363605 (E_RNA) where: Base-Base interactions energy: -385.653 where: short stacking energy: -155.837 Base-Backbone interact. energy: 0.983 local terms energy: -178.693423 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 13.359 (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: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -900.963369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.963369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.302855 (E_RNA) where: Base-Base interactions energy: -624.114 where: short stacking energy: -273.856 Base-Backbone interact. energy: -0.244 local terms energy: -276.944949 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -53.894 flat angles P-C4'-P energy: -45.818 tors. eta vs tors. theta energy: -73.314 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: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -872.238198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.238198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.879075 (E_RNA) where: Base-Base interactions energy: -589.778 where: short stacking energy: -252.782 Base-Backbone interact. energy: -1.419 local terms energy: -281.682526 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -56.968 flat angles P-C4'-P energy: -44.130 tors. eta vs tors. theta energy: -78.249 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -853.765105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.765105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.294097 (E_RNA) where: Base-Base interactions energy: -575.924 where: short stacking energy: -248.145 Base-Backbone interact. energy: -0.714 local terms energy: -278.655823 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -75.076 Dist. restrs. and SS energy: 1.529 (S_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: 247 Temperature: 1.050000 Total energy: -830.625178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.625178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.882846 (E_RNA) where: Base-Base interactions energy: -577.782 where: short stacking energy: -235.652 Base-Backbone interact. energy: 0.202 local terms energy: -253.303060 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -41.855 tors. eta vs tors. theta energy: -64.441 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: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -816.707699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.707699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.706870 (E_RNA) where: Base-Base interactions energy: -571.008 where: short stacking energy: -235.366 Base-Backbone interact. energy: -1.017 local terms energy: -245.681894 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -72.402 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -767.040642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.040642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.228722 (E_RNA) where: Base-Base interactions energy: -548.922 where: short stacking energy: -222.602 Base-Backbone interact. energy: -1.019 local terms energy: -218.288282 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -59.131 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -746.395875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.395875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.628377 (E_RNA) where: Base-Base interactions energy: -511.018 where: short stacking energy: -208.667 Base-Backbone interact. energy: -0.070 local terms energy: -236.540270 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -55.546 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -63.698 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -701.000397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.000397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.999408 (E_RNA) where: Base-Base interactions energy: -483.221 where: short stacking energy: -180.611 Base-Backbone interact. energy: 1.359 local terms energy: -220.137727 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -628.428520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.428520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.225386 (E_RNA) where: Base-Base interactions energy: -428.365 where: short stacking energy: -165.149 Base-Backbone interact. energy: -0.800 local terms energy: -203.060445 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 3.797 (S_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: 247 Temperature: 1.350000 Total energy: -546.210509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.210509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.647169 (E_RNA) where: Base-Base interactions energy: -375.264 where: short stacking energy: -142.570 Base-Backbone interact. energy: -0.397 local terms energy: -175.986357 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -894.091157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.091157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.065725 (E_RNA) where: Base-Base interactions energy: -621.514 where: short stacking energy: -255.396 Base-Backbone interact. energy: -0.099 local terms energy: -273.453057 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -56.816 flat angles P-C4'-P energy: -40.489 tors. eta vs tors. theta energy: -77.427 Dist. restrs. and SS energy: 0.975 (S_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: -864.580279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.580279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.430223 (E_RNA) where: Base-Base interactions energy: -589.146 where: short stacking energy: -241.862 Base-Backbone interact. energy: -0.530 local terms energy: -275.754760 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -59.855 flat angles C4'-P-C4' energy: -56.542 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -72.988 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -837.758331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.758331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.487399 (E_RNA) where: Base-Base interactions energy: -575.827 where: short stacking energy: -238.619 Base-Backbone interact. energy: -0.182 local terms energy: -262.478583 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -68.419 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: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -824.280535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.280535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.085588 (E_RNA) where: Base-Base interactions energy: -562.260 where: short stacking energy: -233.613 Base-Backbone interact. energy: -0.795 local terms energy: -262.030084 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -52.459 flat angles C4'-P-C4' energy: -57.193 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -73.765 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: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -789.263714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.263714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.815929 (E_RNA) where: Base-Base interactions energy: -548.199 where: short stacking energy: -218.158 Base-Backbone interact. energy: -1.054 local terms energy: -240.563094 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -59.610 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -769.851938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.851938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.381192 (E_RNA) where: Base-Base interactions energy: -514.774 where: short stacking energy: -203.442 Base-Backbone interact. energy: -0.651 local terms energy: -255.956390 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -55.293 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -64.427 Dist. restrs. and SS energy: 1.529 (S_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: -777.260381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.260381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.524950 (E_RNA) where: Base-Base interactions energy: -542.512 where: short stacking energy: -215.074 Base-Backbone interact. energy: -0.418 local terms energy: -235.594003 where: bonds (distance) C4'-P energy: -52.579 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -68.448 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -706.261028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.261028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.600776 (E_RNA) where: Base-Base interactions energy: -500.258 where: short stacking energy: -199.670 Base-Backbone interact. energy: -0.796 local terms energy: -206.546196 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -612.175896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.175896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.240369 (E_RNA) where: Base-Base interactions energy: -419.043 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.954 local terms energy: -196.243672 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -590.003501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.003501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.065615 (E_RNA) where: Base-Base interactions energy: -410.454 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.429 local terms energy: -182.183293 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -28.667 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: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -885.573593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.573593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.082400 (E_RNA) where: Base-Base interactions energy: -600.559 where: short stacking energy: -252.281 Base-Backbone interact. energy: -1.899 local terms energy: -283.623715 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -58.880 flat angles P-C4'-P energy: -49.116 tors. eta vs tors. theta energy: -72.273 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: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -877.220863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.220863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.951269 (E_RNA) where: Base-Base interactions energy: -614.045 where: short stacking energy: -251.792 Base-Backbone interact. energy: -0.785 local terms energy: -263.121411 where: bonds (distance) C4'-P energy: -51.542 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -71.561 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -823.296613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.296613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.723638 (E_RNA) where: Base-Base interactions energy: -557.261 where: short stacking energy: -234.380 Base-Backbone interact. energy: -0.446 local terms energy: -267.016084 where: bonds (distance) C4'-P energy: -52.851 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -46.381 tors. eta vs tors. theta energy: -64.496 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -836.433578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.433578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.142774 (E_RNA) where: Base-Base interactions energy: -579.077 where: short stacking energy: -241.646 Base-Backbone interact. energy: 2.058 local terms energy: -261.123782 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -78.515 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -791.495087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.495087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.442362 (E_RNA) where: Base-Base interactions energy: -559.005 where: short stacking energy: -234.373 Base-Backbone interact. energy: 1.586 local terms energy: -235.022999 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -62.989 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: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -799.811639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.811639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.153777 (E_RNA) where: Base-Base interactions energy: -555.647 where: short stacking energy: -230.992 Base-Backbone interact. energy: -1.100 local terms energy: -243.407261 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -58.216 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -68.186 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: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -774.517100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.517100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.813186 (E_RNA) where: Base-Base interactions energy: -533.530 where: short stacking energy: -205.130 Base-Backbone interact. energy: -0.366 local terms energy: -240.917818 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -57.105 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: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -709.027231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.027231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.394126 (E_RNA) where: Base-Base interactions energy: -513.815 where: short stacking energy: -194.785 Base-Backbone interact. energy: -1.020 local terms energy: -194.558222 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -585.403059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.403059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.902713 (E_RNA) where: Base-Base interactions energy: -413.897 where: short stacking energy: -160.675 Base-Backbone interact. energy: 1.880 local terms energy: -183.886355 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -53.213 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 10.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -573.099013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.099013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.100121 (E_RNA) where: Base-Base interactions energy: -399.625 where: short stacking energy: -148.616 Base-Backbone interact. energy: -0.663 local terms energy: -177.812138 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -32.621 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: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -897.128735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.128735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.659867 (E_RNA) where: Base-Base interactions energy: -618.730 where: short stacking energy: -270.306 Base-Backbone interact. energy: 1.729 local terms energy: -281.658821 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -57.230 flat angles P-C4'-P energy: -43.995 tors. eta vs tors. theta energy: -80.734 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -861.446746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.446746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.967705 (E_RNA) where: Base-Base interactions energy: -598.310 where: short stacking energy: -267.281 Base-Backbone interact. energy: 1.478 local terms energy: -265.135644 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -61.834 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -79.986 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -869.320839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.320839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.687116 (E_RNA) where: Base-Base interactions energy: -596.416 where: short stacking energy: -251.484 Base-Backbone interact. energy: -0.998 local terms energy: -272.273030 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -58.927 flat angles P-C4'-P energy: -40.405 tors. eta vs tors. theta energy: -78.370 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: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -831.591128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.591128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.585340 (E_RNA) where: Base-Base interactions energy: -577.287 where: short stacking energy: -236.625 Base-Backbone interact. energy: -0.129 local terms energy: -255.169347 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -68.272 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -795.013081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.013081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.590953 (E_RNA) where: Base-Base interactions energy: -541.912 where: short stacking energy: -219.643 Base-Backbone interact. energy: 0.137 local terms energy: -254.815273 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -64.457 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -767.095556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.095556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.095512 (E_RNA) where: Base-Base interactions energy: -541.766 where: short stacking energy: -215.541 Base-Backbone interact. energy: -0.469 local terms energy: -225.861363 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -63.102 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -734.111506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.111506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.568152 (E_RNA) where: Base-Base interactions energy: -498.861 where: short stacking energy: -195.536 Base-Backbone interact. energy: 0.956 local terms energy: -236.663464 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -744.633359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.633359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.000004 (E_RNA) where: Base-Base interactions energy: -510.747 where: short stacking energy: -209.599 Base-Backbone interact. energy: -0.472 local terms energy: -234.780923 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -54.055 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -59.194 Dist. restrs. and SS energy: 1.367 (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: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -614.555192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.555192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.812490 (E_RNA) where: Base-Base interactions energy: -423.719 where: short stacking energy: -153.176 Base-Backbone interact. energy: 1.968 local terms energy: -195.061401 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -38.695 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: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -565.085523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.085523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.374911 (E_RNA) where: Base-Base interactions energy: -404.346 where: short stacking energy: -145.933 Base-Backbone interact. energy: -0.177 local terms energy: -172.851503 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -22.774 Dist. restrs. and SS energy: 12.289 (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: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -898.411205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.411205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.822417 (E_RNA) where: Base-Base interactions energy: -614.182 where: short stacking energy: -264.388 Base-Backbone interact. energy: -1.621 local terms energy: -283.019180 where: bonds (distance) C4'-P energy: -56.554 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -80.123 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -883.311878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.311878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.816018 (E_RNA) where: Base-Base interactions energy: -606.419 where: short stacking energy: -246.964 Base-Backbone interact. energy: -0.561 local terms energy: -276.836380 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -52.582 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -82.602 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -831.492060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.492060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.861639 (E_RNA) where: Base-Base interactions energy: -573.551 where: short stacking energy: -251.284 Base-Backbone interact. energy: -0.120 local terms energy: -258.191034 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -53.161 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -76.247 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -832.240335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.240335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.920625 (E_RNA) where: Base-Base interactions energy: -561.008 where: short stacking energy: -233.950 Base-Backbone interact. energy: 0.645 local terms energy: -272.557538 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -56.794 flat angles C4'-P-C4' energy: -61.150 flat angles P-C4'-P energy: -41.790 tors. eta vs tors. theta energy: -72.741 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -790.573224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.573224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.309656 (E_RNA) where: Base-Base interactions energy: -562.749 where: short stacking energy: -228.215 Base-Backbone interact. energy: -1.334 local terms energy: -228.226812 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -61.148 Dist. restrs. and SS energy: 1.736 (S_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: 251 Temperature: 1.150000 Total energy: -773.183094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.183094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.382316 (E_RNA) where: Base-Base interactions energy: -535.302 where: short stacking energy: -231.676 Base-Backbone interact. energy: -1.078 local terms energy: -238.002301 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -67.577 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: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -740.060613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.060613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.275287 (E_RNA) where: Base-Base interactions energy: -517.908 where: short stacking energy: -205.775 Base-Backbone interact. energy: -0.694 local terms energy: -221.673724 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -66.159 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -636.606428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.606428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.009895 (E_RNA) where: Base-Base interactions energy: -449.062 where: short stacking energy: -168.299 Base-Backbone interact. energy: 8.450 local terms energy: -198.397324 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -39.648 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: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -734.411154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.411154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.100462 (E_RNA) where: Base-Base interactions energy: -500.358 where: short stacking energy: -196.417 Base-Backbone interact. energy: -0.816 local terms energy: -235.926159 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -67.089 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -588.550288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.550288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.661995 (E_RNA) where: Base-Base interactions energy: -405.300 where: short stacking energy: -149.063 Base-Backbone interact. energy: -0.890 local terms energy: -193.471818 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 11.112 (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: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -906.797662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.797662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.893204 (E_RNA) where: Base-Base interactions energy: -633.105 where: short stacking energy: -267.030 Base-Backbone interact. energy: -0.387 local terms energy: -275.400702 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -59.421 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -81.148 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -880.293722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.293722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.931444 (E_RNA) where: Base-Base interactions energy: -605.322 where: short stacking energy: -258.892 Base-Backbone interact. energy: -0.678 local terms energy: -274.931697 where: bonds (distance) C4'-P energy: -54.638 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -57.806 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -84.745 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: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -840.540731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.540731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.986587 (E_RNA) where: Base-Base interactions energy: -595.289 where: short stacking energy: -241.782 Base-Backbone interact. energy: -0.829 local terms energy: -244.868459 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -59.434 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -60.649 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -837.342223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.342223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.922693 (E_RNA) where: Base-Base interactions energy: -574.513 where: short stacking energy: -219.442 Base-Backbone interact. energy: 0.472 local terms energy: -263.881727 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -56.371 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -70.465 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -798.660674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.660674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.739513 (E_RNA) where: Base-Base interactions energy: -553.599 where: short stacking energy: -225.178 Base-Backbone interact. energy: -0.389 local terms energy: -246.750914 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -70.587 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -746.134667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.134667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.701249 (E_RNA) where: Base-Base interactions energy: -520.413 where: short stacking energy: -203.949 Base-Backbone interact. energy: -1.197 local terms energy: -225.091260 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -53.548 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: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -770.600345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.600345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.763664 (E_RNA) where: Base-Base interactions energy: -525.424 where: short stacking energy: -209.260 Base-Backbone interact. energy: -0.716 local terms energy: -246.623736 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -57.168 flat angles P-C4'-P energy: -43.841 tors. eta vs tors. theta energy: -68.154 Dist. restrs. and SS energy: 2.163 (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: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -600.172890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.172890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.235746 (E_RNA) where: Base-Base interactions energy: -421.931 where: short stacking energy: -149.100 Base-Backbone interact. energy: -0.512 local terms energy: -180.793522 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -30.279 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -687.256168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.256168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.349386 (E_RNA) where: Base-Base interactions energy: -472.556 where: short stacking energy: -180.957 Base-Backbone interact. energy: 0.198 local terms energy: -216.991208 where: bonds (distance) C4'-P energy: -51.184 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -52.893 Dist. restrs. and SS energy: 2.093 (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: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -565.573309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.573309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.585141 (E_RNA) where: Base-Base interactions energy: -394.250 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.714 local terms energy: -179.620775 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 9.012 (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: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -907.526575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.526575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.772463 (E_RNA) where: Base-Base interactions energy: -621.306 where: short stacking energy: -257.617 Base-Backbone interact. energy: -0.414 local terms energy: -288.052310 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -59.225 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -84.685 Dist. restrs. and SS energy: 2.246 (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: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -852.208736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.208736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.922067 (E_RNA) where: Base-Base interactions energy: -597.847 where: short stacking energy: -243.045 Base-Backbone interact. energy: -0.458 local terms energy: -254.616847 where: bonds (distance) C4'-P energy: -53.176 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -42.527 tors. eta vs tors. theta energy: -67.367 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: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -834.455671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.455671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.161448 (E_RNA) where: Base-Base interactions energy: -571.884 where: short stacking energy: -234.899 Base-Backbone interact. energy: -0.656 local terms energy: -264.621861 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -57.063 flat angles P-C4'-P energy: -40.017 tors. eta vs tors. theta energy: -69.536 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -812.875811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.875811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.465417 (E_RNA) where: Base-Base interactions energy: -562.608 where: short stacking energy: -236.505 Base-Backbone interact. energy: -0.595 local terms energy: -251.262217 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -70.539 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -788.408391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.408391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.095737 (E_RNA) where: Base-Base interactions energy: -550.593 where: short stacking energy: -227.285 Base-Backbone interact. energy: -0.209 local terms energy: -238.293514 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -65.928 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: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -740.931777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.931777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.549841 (E_RNA) where: Base-Base interactions energy: -515.618 where: short stacking energy: -203.724 Base-Backbone interact. energy: -0.598 local terms energy: -225.334325 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -52.821 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -51.702 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: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -766.129438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.129438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.124424 (E_RNA) where: Base-Base interactions energy: -532.703 where: short stacking energy: -220.999 Base-Backbone interact. energy: -0.321 local terms energy: -236.100865 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -68.448 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -740.056938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.056938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.335426 (E_RNA) where: Base-Base interactions energy: -520.993 where: short stacking energy: -198.268 Base-Backbone interact. energy: -0.812 local terms energy: -218.530532 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -58.930 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: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -603.923262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.923262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.244428 (E_RNA) where: Base-Base interactions energy: -429.595 where: short stacking energy: -171.591 Base-Backbone interact. energy: -0.999 local terms energy: -177.650019 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -45.370 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: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -555.636051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.636051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.881456 (E_RNA) where: Base-Base interactions energy: -402.871 where: short stacking energy: -147.203 Base-Backbone interact. energy: 0.292 local terms energy: -162.303011 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -23.996 Dist. restrs. and SS energy: 9.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -895.721537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.721537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.027452 (E_RNA) where: Base-Base interactions energy: -605.887 where: short stacking energy: -249.306 Base-Backbone interact. energy: -1.682 local terms energy: -289.458319 where: bonds (distance) C4'-P energy: -58.517 bonds (distance) P-C4' energy: -60.930 flat angles C4'-P-C4' energy: -57.465 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -73.124 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -841.838398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.838398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.627852 (E_RNA) where: Base-Base interactions energy: -579.906 where: short stacking energy: -243.513 Base-Backbone interact. energy: -1.827 local terms energy: -260.894431 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -42.910 tors. eta vs tors. theta energy: -64.949 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: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -847.831907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.831907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.664210 (E_RNA) where: Base-Base interactions energy: -591.858 where: short stacking energy: -242.769 Base-Backbone interact. energy: -0.162 local terms energy: -256.644430 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -55.365 flat angles P-C4'-P energy: -44.565 tors. eta vs tors. theta energy: -65.886 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -818.380420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.380420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.957483 (E_RNA) where: Base-Base interactions energy: -565.555 where: short stacking energy: -231.175 Base-Backbone interact. energy: 0.465 local terms energy: -253.867736 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -57.946 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -779.304897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.304897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.392838 (E_RNA) where: Base-Base interactions energy: -520.930 where: short stacking energy: -210.109 Base-Backbone interact. energy: -0.303 local terms energy: -259.159825 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -40.161 tors. eta vs tors. theta energy: -67.273 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -737.204232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.204232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.244507 (E_RNA) where: Base-Base interactions energy: -495.032 where: short stacking energy: -202.111 Base-Backbone interact. energy: 0.969 local terms energy: -244.181477 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -41.016 tors. eta vs tors. theta energy: -62.070 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: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -723.712999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.712999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.066005 (E_RNA) where: Base-Base interactions energy: -503.508 where: short stacking energy: -195.641 Base-Backbone interact. energy: -1.194 local terms energy: -219.364816 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -61.826 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -724.733579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.733579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.568214 (E_RNA) where: Base-Base interactions energy: -516.691 where: short stacking energy: -197.302 Base-Backbone interact. energy: 2.271 local terms energy: -212.148083 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -51.989 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -55.787 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -593.687213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.687213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.258142 (E_RNA) where: Base-Base interactions energy: -422.905 where: short stacking energy: -164.836 Base-Backbone interact. energy: -1.808 local terms energy: -180.545450 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 11.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -587.857051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.857051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.832797 (E_RNA) where: Base-Base interactions energy: -408.892 where: short stacking energy: -168.472 Base-Backbone interact. energy: 0.936 local terms energy: -191.876906 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 11.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -902.648861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.648861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.610030 (E_RNA) where: Base-Base interactions energy: -627.701 where: short stacking energy: -249.885 Base-Backbone interact. energy: -0.453 local terms energy: -276.456169 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -60.577 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -78.038 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: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -865.321976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.321976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.563349 (E_RNA) where: Base-Base interactions energy: -594.106 where: short stacking energy: -255.424 Base-Backbone interact. energy: 0.012 local terms energy: -273.468733 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -60.241 flat angles P-C4'-P energy: -39.068 tors. eta vs tors. theta energy: -74.981 Dist. restrs. and SS energy: 2.241 (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: 255 Temperature: 1.000000 Total energy: -837.592051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.592051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.195978 (E_RNA) where: Base-Base interactions energy: -582.808 where: short stacking energy: -220.794 Base-Backbone interact. energy: -0.828 local terms energy: -254.559672 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -63.580 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -68.067 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -821.498595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.498595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.891830 (E_RNA) where: Base-Base interactions energy: -559.170 where: short stacking energy: -231.927 Base-Backbone interact. energy: -0.087 local terms energy: -263.635223 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -59.784 flat angles P-C4'-P energy: -48.157 tors. eta vs tors. theta energy: -62.172 Dist. restrs. and SS energy: 1.393 (S_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: 255 Temperature: 1.100000 Total energy: -804.266525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.266525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.723917 (E_RNA) where: Base-Base interactions energy: -566.360 where: short stacking energy: -233.309 Base-Backbone interact. energy: -1.248 local terms energy: -238.115600 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -55.075 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -63.778 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -769.387029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.387029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.192713 (E_RNA) where: Base-Base interactions energy: -510.715 where: short stacking energy: -202.212 Base-Backbone interact. energy: -0.964 local terms energy: -260.513907 where: bonds (distance) C4'-P energy: -56.712 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -56.261 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -61.144 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: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -710.750724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.750724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.203109 (E_RNA) where: Base-Base interactions energy: -488.974 where: short stacking energy: -209.897 Base-Backbone interact. energy: 0.065 local terms energy: -223.293396 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -57.785 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -718.242182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.242182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.462349 (E_RNA) where: Base-Base interactions energy: -506.492 where: short stacking energy: -209.193 Base-Backbone interact. energy: -1.735 local terms energy: -211.235552 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -60.941 Dist. restrs. and SS energy: 1.220 (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: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -607.171029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.171029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.034431 (E_RNA) where: Base-Base interactions energy: -426.094 where: short stacking energy: -162.579 Base-Backbone interact. energy: 4.969 local terms energy: -191.909692 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -571.264078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.264078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.125644 (E_RNA) where: Base-Base interactions energy: -399.409 where: short stacking energy: -146.943 Base-Backbone interact. energy: 0.754 local terms energy: -183.470678 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 10.862 (S_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: 256 Temperature: 0.900000 Total energy: -912.765635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.765635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.392727 (E_RNA) where: Base-Base interactions energy: -629.254 where: short stacking energy: -266.197 Base-Backbone interact. energy: -0.142 local terms energy: -286.220591 where: bonds (distance) C4'-P energy: -54.002 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -55.453 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -82.897 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -852.535722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.535722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.122925 (E_RNA) where: Base-Base interactions energy: -569.596 where: short stacking energy: -247.580 Base-Backbone interact. energy: -0.399 local terms energy: -284.072962 where: bonds (distance) C4'-P energy: -54.288 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -46.434 tors. eta vs tors. theta energy: -75.783 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -846.643226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.643226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.630847 (E_RNA) where: Base-Base interactions energy: -585.234 where: short stacking energy: -238.239 Base-Backbone interact. energy: 0.911 local terms energy: -263.307675 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -56.864 flat angles P-C4'-P energy: -39.496 tors. eta vs tors. theta energy: -70.006 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -812.232987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.232987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.109282 (E_RNA) where: Base-Base interactions energy: -579.306 where: short stacking energy: -225.192 Base-Backbone interact. energy: 2.354 local terms energy: -236.157086 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -63.198 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: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -790.567091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.567091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.512776 (E_RNA) where: Base-Base interactions energy: -554.790 where: short stacking energy: -222.659 Base-Backbone interact. energy: -1.049 local terms energy: -235.673810 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -69.314 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -790.412797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.412797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.557199 (E_RNA) where: Base-Base interactions energy: -558.359 where: short stacking energy: -222.855 Base-Backbone interact. energy: -0.724 local terms energy: -233.474464 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -58.161 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -758.378033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.378033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.378192 (E_RNA) where: Base-Base interactions energy: -534.133 where: short stacking energy: -220.996 Base-Backbone interact. energy: -1.653 local terms energy: -223.591385 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -63.591 Dist. restrs. and SS energy: 1.000 (S_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: 256 Temperature: 1.250000 Total energy: -689.277549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.277549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.454997 (E_RNA) where: Base-Base interactions energy: -481.663 where: short stacking energy: -191.425 Base-Backbone interact. energy: -1.486 local terms energy: -207.305978 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -566.067182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.067182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.677424 (E_RNA) where: Base-Base interactions energy: -390.923 where: short stacking energy: -153.417 Base-Backbone interact. energy: -0.549 local terms energy: -183.205384 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 8.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -570.415238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.415238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.427323 (E_RNA) where: Base-Base interactions energy: -398.813 where: short stacking energy: -152.013 Base-Backbone interact. energy: -0.530 local terms energy: -183.084710 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: 12.012 (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: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -906.734574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.734574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.810198 (E_RNA) where: Base-Base interactions energy: -626.934 where: short stacking energy: -259.324 Base-Backbone interact. energy: 2.547 local terms energy: -285.590694 where: bonds (distance) C4'-P energy: -51.495 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -46.475 tors. eta vs tors. theta energy: -79.452 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -851.612285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.612285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.648114 (E_RNA) where: Base-Base interactions energy: -581.153 where: short stacking energy: -235.616 Base-Backbone interact. energy: -0.195 local terms energy: -271.300216 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -53.990 flat angles P-C4'-P energy: -45.745 tors. eta vs tors. theta energy: -69.902 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: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -838.782740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.782740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.522672 (E_RNA) where: Base-Base interactions energy: -582.416 where: short stacking energy: -240.146 Base-Backbone interact. energy: -2.237 local terms energy: -254.869819 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -45.782 tors. eta vs tors. theta energy: -69.967 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: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -833.830450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.830450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.649202 (E_RNA) where: Base-Base interactions energy: -583.927 where: short stacking energy: -239.701 Base-Backbone interact. energy: 0.292 local terms energy: -252.014855 where: bonds (distance) C4'-P energy: -52.685 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -73.939 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -780.816478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.816478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.475335 (E_RNA) where: Base-Base interactions energy: -545.503 where: short stacking energy: -215.142 Base-Backbone interact. energy: -0.441 local terms energy: -235.531679 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -61.681 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -752.078738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.078738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.836866 (E_RNA) where: Base-Base interactions energy: -513.668 where: short stacking energy: -199.388 Base-Backbone interact. energy: -1.824 local terms energy: -237.345081 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -59.274 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: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -721.652158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.652158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.434729 (E_RNA) where: Base-Base interactions energy: -505.153 where: short stacking energy: -212.874 Base-Backbone interact. energy: 0.613 local terms energy: -220.894834 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -666.991739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.991739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.244359 (E_RNA) where: Base-Base interactions energy: -464.827 where: short stacking energy: -200.300 Base-Backbone interact. energy: 0.419 local terms energy: -210.836221 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 8.253 (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: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -595.916065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.916065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.217970 (E_RNA) where: Base-Base interactions energy: -401.554 where: short stacking energy: -155.690 Base-Backbone interact. energy: 0.614 local terms energy: -202.278213 where: bonds (distance) C4'-P energy: -52.209 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: 7.302 (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: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -596.342502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.342502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.334161 (E_RNA) where: Base-Base interactions energy: -411.609 where: short stacking energy: -158.030 Base-Backbone interact. energy: 1.872 local terms energy: -188.597420 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -914.375252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.375252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.377313 (E_RNA) where: Base-Base interactions energy: -648.710 where: short stacking energy: -272.247 Base-Backbone interact. energy: 0.219 local terms energy: -266.886150 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -77.016 Dist. restrs. and SS energy: 1.002 (S_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: 258 Temperature: 0.950000 Total energy: -860.557602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.557602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.739148 (E_RNA) where: Base-Base interactions energy: -587.138 where: short stacking energy: -252.040 Base-Backbone interact. energy: -0.461 local terms energy: -274.140440 where: bonds (distance) C4'-P energy: -54.378 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -41.843 tors. eta vs tors. theta energy: -73.612 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -844.064213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.064213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.401022 (E_RNA) where: Base-Base interactions energy: -572.066 where: short stacking energy: -235.795 Base-Backbone interact. energy: -0.321 local terms energy: -273.013990 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -40.525 tors. eta vs tors. theta energy: -75.327 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -809.235728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.235728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.538713 (E_RNA) where: Base-Base interactions energy: -550.153 where: short stacking energy: -227.187 Base-Backbone interact. energy: -0.386 local terms energy: -258.999769 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -56.186 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -65.586 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -810.015601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.015601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.423099 (E_RNA) where: Base-Base interactions energy: -568.949 where: short stacking energy: -214.275 Base-Backbone interact. energy: 0.336 local terms energy: -242.810148 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -51.381 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -59.631 Dist. restrs. and SS energy: 1.407 (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: 258 Temperature: 1.150000 Total energy: -742.402534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.402534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.176080 (E_RNA) where: Base-Base interactions energy: -508.322 where: short stacking energy: -208.899 Base-Backbone interact. energy: -0.525 local terms energy: -234.329236 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -64.272 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: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -728.271586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.271586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.939821 (E_RNA) where: Base-Base interactions energy: -502.337 where: short stacking energy: -199.682 Base-Backbone interact. energy: -0.835 local terms energy: -226.767567 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -711.894745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.894745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.722509 (E_RNA) where: Base-Base interactions energy: -493.559 where: short stacking energy: -194.894 Base-Backbone interact. energy: 1.324 local terms energy: -220.487846 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -52.101 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: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -632.595058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.595058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.280956 (E_RNA) where: Base-Base interactions energy: -439.497 where: short stacking energy: -165.762 Base-Backbone interact. energy: 0.783 local terms energy: -198.566985 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 4.686 (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: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -606.777991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.777991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.286520 (E_RNA) where: Base-Base interactions energy: -418.063 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.579 local terms energy: -191.644498 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -910.486879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.486879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.849152 (E_RNA) where: Base-Base interactions energy: -627.768 where: short stacking energy: -259.877 Base-Backbone interact. energy: -0.980 local terms energy: -282.100415 where: bonds (distance) C4'-P energy: -53.018 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -62.098 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -78.539 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: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -842.702927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.702927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.301389 (E_RNA) where: Base-Base interactions energy: -583.442 where: short stacking energy: -248.326 Base-Backbone interact. energy: -0.196 local terms energy: -259.663662 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -71.093 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: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -828.735114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.735114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.689585 (E_RNA) where: Base-Base interactions energy: -570.097 where: short stacking energy: -234.437 Base-Backbone interact. energy: -0.409 local terms energy: -259.183403 where: bonds (distance) C4'-P energy: -54.217 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -69.637 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: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -801.036478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.036478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.106642 (E_RNA) where: Base-Base interactions energy: -549.680 where: short stacking energy: -212.456 Base-Backbone interact. energy: -0.662 local terms energy: -251.764609 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -68.936 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -814.418694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.418694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.855501 (E_RNA) where: Base-Base interactions energy: -561.328 where: short stacking energy: -226.394 Base-Backbone interact. energy: 2.282 local terms energy: -255.809327 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -52.198 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -67.227 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -762.564722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.564722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.850029 (E_RNA) where: Base-Base interactions energy: -529.469 where: short stacking energy: -206.131 Base-Backbone interact. energy: -1.245 local terms energy: -232.136540 where: bonds (distance) C4'-P energy: -52.309 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -55.801 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: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -740.371288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.371288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.779558 (E_RNA) where: Base-Base interactions energy: -531.711 where: short stacking energy: -199.381 Base-Backbone interact. energy: 1.006 local terms energy: -211.074709 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -641.208460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.208460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.138325 (E_RNA) where: Base-Base interactions energy: -429.658 where: short stacking energy: -175.031 Base-Backbone interact. energy: 0.717 local terms energy: -216.197618 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -682.183888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.183888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.961628 (E_RNA) where: Base-Base interactions energy: -471.734 where: short stacking energy: -179.492 Base-Backbone interact. energy: -1.155 local terms energy: -210.072781 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -45.306 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: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -562.068208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.068208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.422950 (E_RNA) where: Base-Base interactions energy: -375.870 where: short stacking energy: -151.494 Base-Backbone interact. energy: -1.149 local terms energy: -189.403097 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 4.355 (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: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -915.333548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.333548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.747938 (E_RNA) where: Base-Base interactions energy: -637.990 where: short stacking energy: -261.054 Base-Backbone interact. energy: -0.493 local terms energy: -277.264407 where: bonds (distance) C4'-P energy: -53.681 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -37.756 tors. eta vs tors. theta energy: -79.241 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -849.700538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.700538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.695909 (E_RNA) where: Base-Base interactions energy: -583.873 where: short stacking energy: -250.454 Base-Backbone interact. energy: -0.360 local terms energy: -266.463101 where: bonds (distance) C4'-P energy: -53.008 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -64.918 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -839.605300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.605300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.933031 (E_RNA) where: Base-Base interactions energy: -593.843 where: short stacking energy: -222.208 Base-Backbone interact. energy: -0.770 local terms energy: -245.957947 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -68.565 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -824.124341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.124341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.558426 (E_RNA) where: Base-Base interactions energy: -568.044 where: short stacking energy: -240.814 Base-Backbone interact. energy: -0.492 local terms energy: -257.022250 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -43.493 tors. eta vs tors. theta energy: -64.107 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -804.218861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.218861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.836566 (E_RNA) where: Base-Base interactions energy: -564.214 where: short stacking energy: -218.302 Base-Backbone interact. energy: 1.195 local terms energy: -241.817086 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -71.214 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -790.001708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.001708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.433918 (E_RNA) where: Base-Base interactions energy: -533.641 where: short stacking energy: -219.684 Base-Backbone interact. energy: -0.559 local terms energy: -257.233828 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -57.515 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -62.753 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -759.211948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.211948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.998913 (E_RNA) where: Base-Base interactions energy: -524.078 where: short stacking energy: -206.678 Base-Backbone interact. energy: 1.618 local terms energy: -237.538624 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -63.178 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -639.028407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.028407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.260415 (E_RNA) where: Base-Base interactions energy: -430.810 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.769 local terms energy: -211.681394 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -659.822395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.822395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.251142 (E_RNA) where: Base-Base interactions energy: -464.186 where: short stacking energy: -180.710 Base-Backbone interact. energy: 0.594 local terms energy: -198.659688 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -563.340410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.340410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.027368 (E_RNA) where: Base-Base interactions energy: -392.078 where: short stacking energy: -153.094 Base-Backbone interact. energy: -0.701 local terms energy: -180.248757 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 9.687 (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: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -920.250697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.250697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.471949 (E_RNA) where: Base-Base interactions energy: -654.083 where: short stacking energy: -276.938 Base-Backbone interact. energy: -0.980 local terms energy: -265.408646 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -58.986 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -84.256 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -851.099274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.099274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.474143 (E_RNA) where: Base-Base interactions energy: -578.817 where: short stacking energy: -237.146 Base-Backbone interact. energy: -0.782 local terms energy: -271.874704 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -57.704 flat angles C4'-P-C4' energy: -58.747 flat angles P-C4'-P energy: -40.392 tors. eta vs tors. theta energy: -66.987 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -815.024330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.024330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.132973 (E_RNA) where: Base-Base interactions energy: -558.995 where: short stacking energy: -233.148 Base-Backbone interact. energy: -1.705 local terms energy: -255.433148 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -54.553 flat angles C4'-P-C4' energy: -54.046 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -62.348 Dist. restrs. and SS energy: 1.109 (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: 261 Temperature: 1.050000 Total energy: -817.386935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.386935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.676555 (E_RNA) where: Base-Base interactions energy: -579.659 where: short stacking energy: -223.984 Base-Backbone interact. energy: -0.358 local terms energy: -237.659512 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -65.124 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -814.517701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.517701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.520844 (E_RNA) where: Base-Base interactions energy: -561.015 where: short stacking energy: -241.066 Base-Backbone interact. energy: -0.203 local terms energy: -254.302544 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -56.397 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -70.775 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -768.842510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.842510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.328458 (E_RNA) where: Base-Base interactions energy: -526.460 where: short stacking energy: -219.730 Base-Backbone interact. energy: -1.033 local terms energy: -242.835681 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -55.879 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -747.566431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.566431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.452801 (E_RNA) where: Base-Base interactions energy: -513.743 where: short stacking energy: -208.920 Base-Backbone interact. energy: -0.230 local terms energy: -234.480254 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -57.683 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: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -677.808007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.808007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.843616 (E_RNA) where: Base-Base interactions energy: -454.540 where: short stacking energy: -181.358 Base-Backbone interact. energy: -1.927 local terms energy: -224.376690 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 3.036 (S_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: 261 Temperature: 1.300000 Total energy: -606.788920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.788920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.931476 (E_RNA) where: Base-Base interactions energy: -414.787 where: short stacking energy: -159.350 Base-Backbone interact. energy: -0.119 local terms energy: -196.025537 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 4.143 (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: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -602.228110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.228110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.290002 (E_RNA) where: Base-Base interactions energy: -427.602 where: short stacking energy: -176.705 Base-Backbone interact. energy: -0.504 local terms energy: -181.184557 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -917.823224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.823224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.704342 (E_RNA) where: Base-Base interactions energy: -626.358 where: short stacking energy: -270.813 Base-Backbone interact. energy: -1.528 local terms energy: -290.858506 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -66.052 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -83.319 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -854.384210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.384210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.957105 (E_RNA) where: Base-Base interactions energy: -585.295 where: short stacking energy: -251.708 Base-Backbone interact. energy: 0.398 local terms energy: -271.059768 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -55.279 flat angles C4'-P-C4' energy: -60.447 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -69.933 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: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -842.394073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.394073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.861588 (E_RNA) where: Base-Base interactions energy: -589.447 where: short stacking energy: -250.394 Base-Backbone interact. energy: 2.672 local terms energy: -257.085866 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -67.156 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -824.217032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.217032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.948507 (E_RNA) where: Base-Base interactions energy: -572.114 where: short stacking energy: -248.198 Base-Backbone interact. energy: -0.638 local terms energy: -253.195809 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -52.512 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -71.726 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -808.453458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.453458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.102311 (E_RNA) where: Base-Base interactions energy: -565.140 where: short stacking energy: -231.926 Base-Backbone interact. energy: -0.590 local terms energy: -244.372102 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -65.733 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -778.659551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.659551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.318140 (E_RNA) where: Base-Base interactions energy: -540.439 where: short stacking energy: -212.294 Base-Backbone interact. energy: -0.836 local terms energy: -238.042927 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -56.365 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -62.904 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -755.006227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.006227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.708103 (E_RNA) where: Base-Base interactions energy: -522.417 where: short stacking energy: -207.427 Base-Backbone interact. energy: 2.082 local terms energy: -235.373022 where: bonds (distance) C4'-P energy: -50.905 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -58.434 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: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -669.094615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.094615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.769259 (E_RNA) where: Base-Base interactions energy: -451.782 where: short stacking energy: -165.366 Base-Backbone interact. energy: -0.742 local terms energy: -218.244954 where: bonds (distance) C4'-P energy: -52.693 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -609.297850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.297850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.081478 (E_RNA) where: Base-Base interactions energy: -416.321 where: short stacking energy: -156.643 Base-Backbone interact. energy: 0.699 local terms energy: -200.458618 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -56.672 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 6.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -560.373859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.373859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.433599 (E_RNA) where: Base-Base interactions energy: -384.951 where: short stacking energy: -141.605 Base-Backbone interact. energy: 3.396 local terms energy: -185.878573 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 7.060 (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: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -921.885058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.885058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.303983 (E_RNA) where: Base-Base interactions energy: -621.506 where: short stacking energy: -268.531 Base-Backbone interact. energy: 0.277 local terms energy: -301.074931 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -56.560 flat angles C4'-P-C4' energy: -60.163 flat angles P-C4'-P energy: -46.042 tors. eta vs tors. theta energy: -85.403 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: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -872.971003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.971003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.666132 (E_RNA) where: Base-Base interactions energy: -596.811 where: short stacking energy: -250.276 Base-Backbone interact. energy: -0.291 local terms energy: -277.564680 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -55.178 flat angles C4'-P-C4' energy: -59.763 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -76.212 Dist. restrs. and SS energy: 1.695 (S_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: 263 Temperature: 1.000000 Total energy: -850.950932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.950932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.225601 (E_RNA) where: Base-Base interactions energy: -583.432 where: short stacking energy: -242.346 Base-Backbone interact. energy: -0.802 local terms energy: -267.992010 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -59.972 flat angles P-C4'-P energy: -44.614 tors. eta vs tors. theta energy: -70.509 Dist. restrs. and SS energy: 1.275 (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: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -813.436403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.436403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.772804 (E_RNA) where: Base-Base interactions energy: -570.326 where: short stacking energy: -231.890 Base-Backbone interact. energy: -0.124 local terms energy: -243.323293 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -68.290 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -792.506299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.506299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.982025 (E_RNA) where: Base-Base interactions energy: -546.517 where: short stacking energy: -210.336 Base-Backbone interact. energy: 1.272 local terms energy: -247.736444 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -56.185 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: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -799.778792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.778792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.345569 (E_RNA) where: Base-Base interactions energy: -544.542 where: short stacking energy: -236.199 Base-Backbone interact. energy: -0.164 local terms energy: -255.639443 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -61.687 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: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -740.267208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.267208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.709122 (E_RNA) where: Base-Base interactions energy: -519.178 where: short stacking energy: -202.410 Base-Backbone interact. energy: -0.413 local terms energy: -221.117866 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -53.010 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -684.280710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.280710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.920197 (E_RNA) where: Base-Base interactions energy: -495.888 where: short stacking energy: -196.865 Base-Backbone interact. energy: -0.040 local terms energy: -188.992032 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -621.481567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.481567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.381536 (E_RNA) where: Base-Base interactions energy: -423.031 where: short stacking energy: -162.785 Base-Backbone interact. energy: 0.153 local terms energy: -205.503319 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 6.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -567.651764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.651764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.490803 (E_RNA) where: Base-Base interactions energy: -400.258 where: short stacking energy: -143.211 Base-Backbone interact. energy: -1.084 local terms energy: -174.149077 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -26.638 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: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -923.607980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.607980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.410968 (E_RNA) where: Base-Base interactions energy: -624.359 where: short stacking energy: -268.784 Base-Backbone interact. energy: -0.099 local terms energy: -299.953546 where: bonds (distance) C4'-P energy: -55.509 bonds (distance) P-C4' energy: -55.095 flat angles C4'-P-C4' energy: -60.334 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -89.130 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -859.263394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.263394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.669515 (E_RNA) where: Base-Base interactions energy: -602.094 where: short stacking energy: -246.229 Base-Backbone interact. energy: -0.623 local terms energy: -256.952964 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -61.358 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -71.837 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -850.865518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.865518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.614897 (E_RNA) where: Base-Base interactions energy: -591.710 where: short stacking energy: -254.446 Base-Backbone interact. energy: -0.182 local terms energy: -260.723362 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -51.086 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -74.719 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -812.461809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.461809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.892770 (E_RNA) where: Base-Base interactions energy: -556.664 where: short stacking energy: -224.972 Base-Backbone interact. energy: -0.970 local terms energy: -256.258331 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -56.721 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -66.672 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: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -813.894133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.894133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.281195 (E_RNA) where: Base-Base interactions energy: -570.673 where: short stacking energy: -235.317 Base-Backbone interact. energy: -0.534 local terms energy: -244.073895 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -70.932 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -755.889910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.889910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.590137 (E_RNA) where: Base-Base interactions energy: -523.319 where: short stacking energy: -206.521 Base-Backbone interact. energy: 0.526 local terms energy: -233.796923 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -60.652 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -736.433004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.433004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.959039 (E_RNA) where: Base-Base interactions energy: -503.709 where: short stacking energy: -205.685 Base-Backbone interact. energy: -1.226 local terms energy: -233.024056 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -39.628 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -703.318596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.318596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.062440 (E_RNA) where: Base-Base interactions energy: -498.645 where: short stacking energy: -195.378 Base-Backbone interact. energy: 2.024 local terms energy: -207.442229 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -54.014 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -650.384655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.384655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.055850 (E_RNA) where: Base-Base interactions energy: -459.612 where: short stacking energy: -189.560 Base-Backbone interact. energy: -0.806 local terms energy: -197.637899 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 7.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -590.308587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.308587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.780581 (E_RNA) where: Base-Base interactions energy: -411.827 where: short stacking energy: -151.922 Base-Backbone interact. energy: 2.659 local terms energy: -184.613048 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 3.472 (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: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -907.212171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.212171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.385764 (E_RNA) where: Base-Base interactions energy: -617.551 where: short stacking energy: -258.103 Base-Backbone interact. energy: -2.865 local terms energy: -286.969686 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -64.134 flat angles P-C4'-P energy: -41.100 tors. eta vs tors. theta energy: -79.495 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -843.798840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.798840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.217822 (E_RNA) where: Base-Base interactions energy: -586.968 where: short stacking energy: -248.870 Base-Backbone interact. energy: -0.462 local terms energy: -257.787780 where: bonds (distance) C4'-P energy: -53.299 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -41.899 tors. eta vs tors. theta energy: -67.072 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -836.952856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.952856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.898311 (E_RNA) where: Base-Base interactions energy: -583.915 where: short stacking energy: -239.964 Base-Backbone interact. energy: -0.239 local terms energy: -254.744364 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -55.807 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -71.273 Dist. restrs. and SS energy: 1.945 (S_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: 265 Temperature: 1.050000 Total energy: -819.243703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.243703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.818559 (E_RNA) where: Base-Base interactions energy: -558.797 where: short stacking energy: -221.604 Base-Backbone interact. energy: -0.753 local terms energy: -261.267703 where: bonds (distance) C4'-P energy: -52.234 bonds (distance) P-C4' energy: -55.162 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -69.617 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -789.255361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.255361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.523911 (E_RNA) where: Base-Base interactions energy: -534.230 where: short stacking energy: -204.574 Base-Backbone interact. energy: -0.194 local terms energy: -257.099748 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -62.815 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -751.933066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.933066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.843381 (E_RNA) where: Base-Base interactions energy: -523.701 where: short stacking energy: -206.992 Base-Backbone interact. energy: -1.656 local terms energy: -227.486118 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -51.964 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: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -745.277699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.277699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.645254 (E_RNA) where: Base-Base interactions energy: -525.915 where: short stacking energy: -205.216 Base-Backbone interact. energy: -0.775 local terms energy: -219.954842 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 1.368 (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: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -697.323088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.323088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.071460 (E_RNA) where: Base-Base interactions energy: -476.674 where: short stacking energy: -194.162 Base-Backbone interact. energy: -1.612 local terms energy: -219.785680 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -49.137 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -54.600 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: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -645.246188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.246188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.760922 (E_RNA) where: Base-Base interactions energy: -465.142 where: short stacking energy: -177.138 Base-Backbone interact. energy: -1.074 local terms energy: -185.545201 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 6.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -584.934607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.934607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.564694 (E_RNA) where: Base-Base interactions energy: -414.220 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.602 local terms energy: -180.742059 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 10.630 (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: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -919.414737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.414737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.913793 (E_RNA) where: Base-Base interactions energy: -634.971 where: short stacking energy: -274.845 Base-Backbone interact. energy: -1.955 local terms energy: -284.987025 where: bonds (distance) C4'-P energy: -55.510 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -56.327 flat angles P-C4'-P energy: -46.371 tors. eta vs tors. theta energy: -80.766 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -858.694088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.694088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.067698 (E_RNA) where: Base-Base interactions energy: -603.208 where: short stacking energy: -250.238 Base-Backbone interact. energy: 0.625 local terms energy: -256.484676 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -61.303 flat angles P-C4'-P energy: -39.793 tors. eta vs tors. theta energy: -67.654 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -851.877746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.877746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.285192 (E_RNA) where: Base-Base interactions energy: -603.828 where: short stacking energy: -249.116 Base-Backbone interact. energy: -0.489 local terms energy: -247.968733 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -69.012 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -827.091253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.091253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.948900 (E_RNA) where: Base-Base interactions energy: -571.638 where: short stacking energy: -245.499 Base-Backbone interact. energy: 0.853 local terms energy: -257.164174 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -42.710 tors. eta vs tors. theta energy: -78.848 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -805.384407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.384407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.500235 (E_RNA) where: Base-Base interactions energy: -557.989 where: short stacking energy: -220.261 Base-Backbone interact. energy: -0.592 local terms energy: -246.918990 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -63.737 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: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -753.701108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.701108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.200133 (E_RNA) where: Base-Base interactions energy: -508.118 where: short stacking energy: -216.228 Base-Backbone interact. energy: -0.363 local terms energy: -245.718875 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -54.275 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -69.693 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: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -695.263743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.263743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.705333 (E_RNA) where: Base-Base interactions energy: -486.203 where: short stacking energy: -178.684 Base-Backbone interact. energy: -0.369 local terms energy: -209.133865 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -709.234704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.234704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.020832 (E_RNA) where: Base-Base interactions energy: -488.694 where: short stacking energy: -193.316 Base-Backbone interact. energy: -0.993 local terms energy: -220.334401 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -53.970 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -52.440 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -666.382269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.382269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.330993 (E_RNA) where: Base-Base interactions energy: -463.011 where: short stacking energy: -193.361 Base-Backbone interact. energy: -1.487 local terms energy: -211.833058 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 9.949 (S_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: 266 Temperature: 1.350000 Total energy: -612.868090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.868090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.286481 (E_RNA) where: Base-Base interactions energy: -434.077 where: short stacking energy: -164.681 Base-Backbone interact. energy: 4.242 local terms energy: -186.451948 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -926.268822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.268822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.923688 (E_RNA) where: Base-Base interactions energy: -638.094 where: short stacking energy: -262.751 Base-Backbone interact. energy: 1.687 local terms energy: -292.585783 where: bonds (distance) C4'-P energy: -54.019 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -61.395 flat angles P-C4'-P energy: -46.313 tors. eta vs tors. theta energy: -80.843 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -856.804159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.804159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.670575 (E_RNA) where: Base-Base interactions energy: -606.470 where: short stacking energy: -234.505 Base-Backbone interact. energy: -0.470 local terms energy: -250.730557 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -34.725 tors. eta vs tors. theta energy: -71.514 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: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -847.160715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.160715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.927371 (E_RNA) where: Base-Base interactions energy: -572.763 where: short stacking energy: -249.230 Base-Backbone interact. energy: 0.559 local terms energy: -275.722547 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -56.739 flat angles P-C4'-P energy: -41.655 tors. eta vs tors. theta energy: -75.372 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: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -809.565916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.565916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.493857 (E_RNA) where: Base-Base interactions energy: -556.606 where: short stacking energy: -217.436 Base-Backbone interact. energy: 1.032 local terms energy: -255.919614 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -46.356 tors. eta vs tors. theta energy: -66.838 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -822.579041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.579041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.083788 (E_RNA) where: Base-Base interactions energy: -580.491 where: short stacking energy: -242.187 Base-Backbone interact. energy: -0.416 local terms energy: -242.176326 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -52.261 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -79.841 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: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -756.101907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.101907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.200409 (E_RNA) where: Base-Base interactions energy: -515.776 where: short stacking energy: -211.531 Base-Backbone interact. energy: -0.860 local terms energy: -240.564763 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -67.172 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -709.564887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.564887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.127614 (E_RNA) where: Base-Base interactions energy: -504.290 where: short stacking energy: -195.556 Base-Backbone interact. energy: 2.557 local terms energy: -211.394844 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 3.563 (S_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: -694.473647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.473647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.928792 (E_RNA) where: Base-Base interactions energy: -477.036 where: short stacking energy: -187.832 Base-Backbone interact. energy: -0.288 local terms energy: -219.605415 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -717.798618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.798618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.155395 (E_RNA) where: Base-Base interactions energy: -489.517 where: short stacking energy: -199.128 Base-Backbone interact. energy: -0.216 local terms energy: -229.422167 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -51.069 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -60.438 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -610.990187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.990187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.515952 (E_RNA) where: Base-Base interactions energy: -424.461 where: short stacking energy: -156.435 Base-Backbone interact. energy: 3.183 local terms energy: -197.238069 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 7.526 (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: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -926.267049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.267049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.871991 (E_RNA) where: Base-Base interactions energy: -637.732 where: short stacking energy: -280.177 Base-Backbone interact. energy: -1.442 local terms energy: -288.698120 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -60.093 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -47.553 tors. eta vs tors. theta energy: -87.671 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -864.372636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.372636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.099138 (E_RNA) where: Base-Base interactions energy: -591.930 where: short stacking energy: -241.851 Base-Backbone interact. energy: -0.555 local terms energy: -272.613911 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -65.090 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -72.874 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -835.824946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.824946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.720781 (E_RNA) where: Base-Base interactions energy: -577.248 where: short stacking energy: -238.585 Base-Backbone interact. energy: 0.323 local terms energy: -259.796234 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -60.914 flat angles P-C4'-P energy: -40.136 tors. eta vs tors. theta energy: -69.190 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -835.259109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.259109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.051935 (E_RNA) where: Base-Base interactions energy: -574.872 where: short stacking energy: -234.006 Base-Backbone interact. energy: -0.362 local terms energy: -260.818287 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -71.495 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: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -806.650357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.650357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.449254 (E_RNA) where: Base-Base interactions energy: -543.882 where: short stacking energy: -230.722 Base-Backbone interact. energy: -0.823 local terms energy: -264.744041 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -55.297 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -72.217 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -790.952178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.952178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.616180 (E_RNA) where: Base-Base interactions energy: -557.234 where: short stacking energy: -222.704 Base-Backbone interact. energy: 3.478 local terms energy: -237.859981 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -69.389 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -701.957828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.957828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.778568 (E_RNA) where: Base-Base interactions energy: -491.974 where: short stacking energy: -186.035 Base-Backbone interact. energy: -1.516 local terms energy: -209.288402 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -676.693785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.693785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.645993 (E_RNA) where: Base-Base interactions energy: -473.165 where: short stacking energy: -180.417 Base-Backbone interact. energy: -0.838 local terms energy: -210.643140 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 7.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -702.796713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.796713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.681103 (E_RNA) where: Base-Base interactions energy: -482.272 where: short stacking energy: -183.789 Base-Backbone interact. energy: -0.548 local terms energy: -220.860806 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -52.598 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -610.992332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.992332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.080634 (E_RNA) where: Base-Base interactions energy: -422.962 where: short stacking energy: -153.726 Base-Backbone interact. energy: -0.820 local terms energy: -191.298375 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -30.473 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -923.973704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.973704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.471287 (E_RNA) where: Base-Base interactions energy: -642.884 where: short stacking energy: -265.849 Base-Backbone interact. energy: -1.420 local terms energy: -282.382411 where: bonds (distance) C4'-P energy: -56.554 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -60.065 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -80.763 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.215 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -872.079959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.079959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.028140 (E_RNA) where: Base-Base interactions energy: -590.678 where: short stacking energy: -236.156 Base-Backbone interact. energy: -0.499 local terms energy: -281.852038 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -59.017 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -40.892 tors. eta vs tors. theta energy: -79.393 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -857.611155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.611155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.241399 (E_RNA) where: Base-Base interactions energy: -588.578 where: short stacking energy: -245.429 Base-Backbone interact. energy: -0.350 local terms energy: -269.313203 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -60.168 flat angles C4'-P-C4' energy: -51.557 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -70.371 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -812.688761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.688761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.512426 (E_RNA) where: Base-Base interactions energy: -548.896 where: short stacking energy: -219.340 Base-Backbone interact. energy: -1.048 local terms energy: -263.568622 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -51.182 flat angles C4'-P-C4' energy: -58.661 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -67.262 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -813.328514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.328514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.480991 (E_RNA) where: Base-Base interactions energy: -547.678 where: short stacking energy: -232.253 Base-Backbone interact. energy: -0.455 local terms energy: -266.348100 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -75.365 Dist. restrs. and SS energy: 1.152 (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: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -801.457218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.457218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.832442 (E_RNA) where: Base-Base interactions energy: -551.494 where: short stacking energy: -248.819 Base-Backbone interact. energy: -0.154 local terms energy: -251.183972 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -71.727 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -723.018910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.018910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.721279 (E_RNA) where: Base-Base interactions energy: -488.530 where: short stacking energy: -196.634 Base-Backbone interact. energy: -0.850 local terms energy: -234.340909 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -60.446 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: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -699.894781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.894781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.960485 (E_RNA) where: Base-Base interactions energy: -479.856 where: short stacking energy: -181.954 Base-Backbone interact. energy: 1.897 local terms energy: -223.002011 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -57.021 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -664.160614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.160614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.322347 (E_RNA) where: Base-Base interactions energy: -459.935 where: short stacking energy: -182.775 Base-Backbone interact. energy: 2.686 local terms energy: -209.074186 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -50.726 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: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -620.606194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.606194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.374680 (E_RNA) where: Base-Base interactions energy: -446.726 where: short stacking energy: -176.027 Base-Backbone interact. energy: -0.519 local terms energy: -180.130442 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 6.768 (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: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -902.218169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.218169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.823095 (E_RNA) where: Base-Base interactions energy: -624.831 where: short stacking energy: -248.479 Base-Backbone interact. energy: -0.672 local terms energy: -278.319933 where: bonds (distance) C4'-P energy: -59.057 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -59.060 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -79.535 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -896.198348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.198348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.915637 (E_RNA) where: Base-Base interactions energy: -629.337 where: short stacking energy: -263.165 Base-Backbone interact. energy: -0.896 local terms energy: -268.682030 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -40.881 tors. eta vs tors. theta energy: -73.995 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -833.501443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.501443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.349554 (E_RNA) where: Base-Base interactions energy: -570.110 where: short stacking energy: -240.162 Base-Backbone interact. energy: 2.165 local terms energy: -266.404961 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -52.425 flat angles C4'-P-C4' energy: -56.910 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -68.507 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -851.977252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.977252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.770062 (E_RNA) where: Base-Base interactions energy: -588.465 where: short stacking energy: -248.227 Base-Backbone interact. energy: -0.176 local terms energy: -264.128306 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -54.604 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -40.007 tors. eta vs tors. theta energy: -67.935 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: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -800.303072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.303072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.830395 (E_RNA) where: Base-Base interactions energy: -556.835 where: short stacking energy: -225.623 Base-Backbone interact. energy: -0.221 local terms energy: -244.774128 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -54.010 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -66.682 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -779.085276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.085276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.382778 (E_RNA) where: Base-Base interactions energy: -527.355 where: short stacking energy: -205.475 Base-Backbone interact. energy: -1.052 local terms energy: -251.975163 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -69.434 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: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -691.493870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.493870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.089131 (E_RNA) where: Base-Base interactions energy: -478.214 where: short stacking energy: -179.096 Base-Backbone interact. energy: -0.247 local terms energy: -214.628105 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 1.595 (S_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: 270 Temperature: 1.250000 Total energy: -711.746702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.746702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.551387 (E_RNA) where: Base-Base interactions energy: -494.979 where: short stacking energy: -193.784 Base-Backbone interact. energy: 1.357 local terms energy: -218.928748 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -55.819 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -665.743805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.743805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.943082 (E_RNA) where: Base-Base interactions energy: -465.821 where: short stacking energy: -172.422 Base-Backbone interact. energy: -0.924 local terms energy: -200.198162 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -40.278 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: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -578.474366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.474366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.068081 (E_RNA) where: Base-Base interactions energy: -397.556 where: short stacking energy: -153.014 Base-Backbone interact. energy: -1.105 local terms energy: -185.406759 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -910.053596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.053596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.718663 (E_RNA) where: Base-Base interactions energy: -633.405 where: short stacking energy: -264.457 Base-Backbone interact. energy: -2.057 local terms energy: -275.257057 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -54.643 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -82.030 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -861.944686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.944686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.532558 (E_RNA) where: Base-Base interactions energy: -592.820 where: short stacking energy: -237.808 Base-Backbone interact. energy: -0.903 local terms energy: -269.809428 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -58.715 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -71.247 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -814.875063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.875063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.305125 (E_RNA) where: Base-Base interactions energy: -569.859 where: short stacking energy: -234.751 Base-Backbone interact. energy: -1.146 local terms energy: -245.299602 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -61.753 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -819.513065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.513065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.404195 (E_RNA) where: Base-Base interactions energy: -574.676 where: short stacking energy: -238.541 Base-Backbone interact. energy: -0.631 local terms energy: -245.125863 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -64.542 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -809.496709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.496709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.885228 (E_RNA) where: Base-Base interactions energy: -559.385 where: short stacking energy: -235.599 Base-Backbone interact. energy: -0.997 local terms energy: -249.502781 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -71.183 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: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -762.036680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.036680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.477677 (E_RNA) where: Base-Base interactions energy: -529.556 where: short stacking energy: -210.080 Base-Backbone interact. energy: -0.658 local terms energy: -233.264334 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -56.104 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -54.319 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: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -698.027954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.027954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.755808 (E_RNA) where: Base-Base interactions energy: -489.697 where: short stacking energy: -196.083 Base-Backbone interact. energy: -1.675 local terms energy: -208.383769 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 1.728 (S_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: -682.561286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.561286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.248764 (E_RNA) where: Base-Base interactions energy: -459.193 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.492 local terms energy: -227.563846 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 4.687 (S_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: 271 Temperature: 1.300000 Total energy: -681.379103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.379103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.741375 (E_RNA) where: Base-Base interactions energy: -470.258 where: short stacking energy: -184.610 Base-Backbone interact. energy: -0.108 local terms energy: -212.375051 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -624.565207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.565207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.643236 (E_RNA) where: Base-Base interactions energy: -420.953 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.959 local terms energy: -211.730598 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 9.078 (S_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: 272 Temperature: 0.900000 Total energy: -920.811751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.811751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.447935 (E_RNA) where: Base-Base interactions energy: -632.850 where: short stacking energy: -271.813 Base-Backbone interact. energy: -0.750 local terms energy: -288.847820 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -61.889 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -78.536 Dist. restrs. and SS energy: 1.636 (S_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: 272 Temperature: 0.950000 Total energy: -877.432425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.432425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.030514 (E_RNA) where: Base-Base interactions energy: -612.334 where: short stacking energy: -249.225 Base-Backbone interact. energy: 1.786 local terms energy: -268.482575 where: bonds (distance) C4'-P energy: -53.333 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -77.649 Dist. restrs. and SS energy: 1.598 (S_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: 272 Temperature: 1.000000 Total energy: -838.111629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.111629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.089383 (E_RNA) where: Base-Base interactions energy: -580.640 where: short stacking energy: -244.800 Base-Backbone interact. energy: -0.576 local terms energy: -257.874032 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -39.017 tors. eta vs tors. theta energy: -73.884 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -799.296067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.296067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.346580 (E_RNA) where: Base-Base interactions energy: -548.475 where: short stacking energy: -221.313 Base-Backbone interact. energy: -0.090 local terms energy: -251.781805 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -55.112 flat angles P-C4'-P energy: -46.720 tors. eta vs tors. theta energy: -62.658 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -778.502251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.502251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.943908 (E_RNA) where: Base-Base interactions energy: -538.133 where: short stacking energy: -206.386 Base-Backbone interact. energy: -0.236 local terms energy: -240.574920 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -41.825 tors. eta vs tors. theta energy: -55.541 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: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -784.295035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.295035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.592635 (E_RNA) where: Base-Base interactions energy: -538.506 where: short stacking energy: -208.469 Base-Backbone interact. energy: 1.815 local terms energy: -248.901048 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -60.195 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -59.862 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: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -710.262587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.262587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.816773 (E_RNA) where: Base-Base interactions energy: -502.697 where: short stacking energy: -190.810 Base-Backbone interact. energy: 1.426 local terms energy: -209.545487 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -677.083909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.083909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.297071 (E_RNA) where: Base-Base interactions energy: -463.048 where: short stacking energy: -198.266 Base-Backbone interact. energy: 1.422 local terms energy: -222.671195 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -56.073 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -674.387481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.387481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.212087 (E_RNA) where: Base-Base interactions energy: -478.283 where: short stacking energy: -185.655 Base-Backbone interact. energy: -0.316 local terms energy: -196.612806 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -610.384564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.384564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.855916 (E_RNA) where: Base-Base interactions energy: -395.354 where: short stacking energy: -152.662 Base-Backbone interact. energy: -0.995 local terms energy: -219.507119 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -904.787118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.787118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.683283 (E_RNA) where: Base-Base interactions energy: -624.946 where: short stacking energy: -272.937 Base-Backbone interact. energy: 0.682 local terms energy: -282.419827 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -85.392 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: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -847.823457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.823457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.011647 (E_RNA) where: Base-Base interactions energy: -587.441 where: short stacking energy: -239.919 Base-Backbone interact. energy: 0.528 local terms energy: -262.099113 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -54.620 flat angles C4'-P-C4' energy: -57.521 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -70.984 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -859.041961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.041961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.703159 (E_RNA) where: Base-Base interactions energy: -591.718 where: short stacking energy: -251.372 Base-Backbone interact. energy: -1.138 local terms energy: -267.847060 where: bonds (distance) C4'-P energy: -55.481 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -59.845 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -68.364 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -820.159204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.159204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.104324 (E_RNA) where: Base-Base interactions energy: -572.886 where: short stacking energy: -227.754 Base-Backbone interact. energy: -1.278 local terms energy: -246.939773 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -65.708 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -804.800785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.800785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.954925 (E_RNA) where: Base-Base interactions energy: -550.853 where: short stacking energy: -236.083 Base-Backbone interact. energy: -0.231 local terms energy: -255.870536 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -78.237 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: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -772.446741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.446741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.413400 (E_RNA) where: Base-Base interactions energy: -542.207 where: short stacking energy: -217.628 Base-Backbone interact. energy: -0.564 local terms energy: -230.642138 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -60.038 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -701.187920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.187920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.803791 (E_RNA) where: Base-Base interactions energy: -479.296 where: short stacking energy: -196.998 Base-Backbone interact. energy: 0.326 local terms energy: -223.833703 where: bonds (distance) C4'-P energy: -50.561 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -53.768 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -680.112595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.112595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.002907 (E_RNA) where: Base-Base interactions energy: -458.811 where: short stacking energy: -180.334 Base-Backbone interact. energy: -1.097 local terms energy: -222.095040 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -53.751 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -725.997236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.997236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.487616 (E_RNA) where: Base-Base interactions energy: -536.190 where: short stacking energy: -202.406 Base-Backbone interact. energy: -0.746 local terms energy: -189.551278 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -49.084 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: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -594.457671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.457671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.672551 (E_RNA) where: Base-Base interactions energy: -414.046 where: short stacking energy: -153.857 Base-Backbone interact. energy: -1.404 local terms energy: -185.222167 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -911.117407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.117407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.346795 (E_RNA) where: Base-Base interactions energy: -624.338 where: short stacking energy: -261.100 Base-Backbone interact. energy: -0.655 local terms energy: -286.353634 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -64.223 flat angles P-C4'-P energy: -40.503 tors. eta vs tors. theta energy: -81.580 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: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -862.480895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.480895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.454126 (E_RNA) where: Base-Base interactions energy: -584.407 where: short stacking energy: -247.578 Base-Backbone interact. energy: 0.416 local terms energy: -279.462853 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -56.295 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -79.841 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -845.706865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.706865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.279251 (E_RNA) where: Base-Base interactions energy: -583.023 where: short stacking energy: -238.570 Base-Backbone interact. energy: -0.649 local terms energy: -262.607269 where: bonds (distance) C4'-P energy: -54.942 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -69.739 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -818.102789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.102789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.526556 (E_RNA) where: Base-Base interactions energy: -574.370 where: short stacking energy: -233.566 Base-Backbone interact. energy: -0.954 local terms energy: -243.202340 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -38.996 tors. eta vs tors. theta energy: -65.533 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: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -769.445885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.445885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.004631 (E_RNA) where: Base-Base interactions energy: -529.632 where: short stacking energy: -214.519 Base-Backbone interact. energy: -1.120 local terms energy: -239.252112 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -57.640 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -770.501285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.501285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.262809 (E_RNA) where: Base-Base interactions energy: -539.205 where: short stacking energy: -211.644 Base-Backbone interact. energy: -0.475 local terms energy: -231.582954 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -61.567 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -713.201535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.201535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.021557 (E_RNA) where: Base-Base interactions energy: -499.252 where: short stacking energy: -182.048 Base-Backbone interact. energy: -1.199 local terms energy: -213.570590 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -52.550 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -41.396 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: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -683.961571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.961571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.434020 (E_RNA) where: Base-Base interactions energy: -463.715 where: short stacking energy: -190.769 Base-Backbone interact. energy: -1.087 local terms energy: -222.631517 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 3.472 (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: 274 Temperature: 1.300000 Total energy: -698.896449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.896449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.564072 (E_RNA) where: Base-Base interactions energy: -485.012 where: short stacking energy: -182.270 Base-Backbone interact. energy: -1.715 local terms energy: -213.836839 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -54.849 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -590.152039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.152039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.351119 (E_RNA) where: Base-Base interactions energy: -401.387 where: short stacking energy: -155.387 Base-Backbone interact. energy: 0.416 local terms energy: -195.380452 where: bonds (distance) C4'-P energy: -49.254 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -925.333616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.333616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.035789 (E_RNA) where: Base-Base interactions energy: -631.465 where: short stacking energy: -259.910 Base-Backbone interact. energy: -1.020 local terms energy: -293.551256 where: bonds (distance) C4'-P energy: -55.169 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -59.799 flat angles P-C4'-P energy: -43.072 tors. eta vs tors. theta energy: -82.051 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: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -869.013886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.013886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.003354 (E_RNA) where: Base-Base interactions energy: -602.579 where: short stacking energy: -252.849 Base-Backbone interact. energy: -0.311 local terms energy: -268.113911 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -54.640 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -75.164 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -852.000155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.000155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.969196 (E_RNA) where: Base-Base interactions energy: -586.920 where: short stacking energy: -244.562 Base-Backbone interact. energy: -0.838 local terms energy: -265.212058 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -59.376 flat angles P-C4'-P energy: -38.766 tors. eta vs tors. theta energy: -70.764 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -823.818963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.818963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.351983 (E_RNA) where: Base-Base interactions energy: -579.219 where: short stacking energy: -246.032 Base-Backbone interact. energy: -0.788 local terms energy: -244.344574 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -73.910 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -797.235313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.235313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.932672 (E_RNA) where: Base-Base interactions energy: -557.251 where: short stacking energy: -234.196 Base-Backbone interact. energy: -1.010 local terms energy: -240.671158 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -63.351 Dist. restrs. and SS energy: 1.697 (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: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -754.311533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.311533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.888549 (E_RNA) where: Base-Base interactions energy: -528.203 where: short stacking energy: -221.973 Base-Backbone interact. energy: -0.917 local terms energy: -226.768425 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -58.909 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -704.792120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.792120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.890017 (E_RNA) where: Base-Base interactions energy: -494.753 where: short stacking energy: -191.570 Base-Backbone interact. energy: -3.305 local terms energy: -211.832335 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 5.098 (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: 275 Temperature: 1.250000 Total energy: -751.838308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.838308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.188764 (E_RNA) where: Base-Base interactions energy: -527.452 where: short stacking energy: -201.462 Base-Backbone interact. energy: -0.139 local terms energy: -224.597681 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -62.748 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -674.445535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.445535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.607174 (E_RNA) where: Base-Base interactions energy: -477.138 where: short stacking energy: -196.282 Base-Backbone interact. energy: -0.604 local terms energy: -198.864956 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -54.180 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: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -607.635357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.635357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.438117 (E_RNA) where: Base-Base interactions energy: -421.591 where: short stacking energy: -169.563 Base-Backbone interact. energy: 0.296 local terms energy: -189.143554 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -27.772 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -923.929801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.929801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.664189 (E_RNA) where: Base-Base interactions energy: -627.879 where: short stacking energy: -264.517 Base-Backbone interact. energy: 1.459 local terms energy: -298.243873 where: bonds (distance) C4'-P energy: -54.795 bonds (distance) P-C4' energy: -61.260 flat angles C4'-P-C4' energy: -58.689 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -82.483 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -878.631425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.631425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.334414 (E_RNA) where: Base-Base interactions energy: -606.251 where: short stacking energy: -250.596 Base-Backbone interact. energy: -1.067 local terms energy: -273.016252 where: bonds (distance) C4'-P energy: -55.909 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -57.634 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -72.306 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -830.768323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.768323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.212031 (E_RNA) where: Base-Base interactions energy: -569.201 where: short stacking energy: -241.854 Base-Backbone interact. energy: -0.115 local terms energy: -262.895819 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -72.604 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -822.208133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.208133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.138975 (E_RNA) where: Base-Base interactions energy: -558.876 where: short stacking energy: -235.601 Base-Backbone interact. energy: -0.553 local terms energy: -263.709431 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -58.785 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -71.854 Dist. restrs. and SS energy: 0.931 (S_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: 276 Temperature: 1.100000 Total energy: -807.545615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.545615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.443584 (E_RNA) where: Base-Base interactions energy: -551.707 where: short stacking energy: -243.862 Base-Backbone interact. energy: -1.199 local terms energy: -255.537652 where: bonds (distance) C4'-P energy: -54.448 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -58.155 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -67.657 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: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -778.047065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.047065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.637071 (E_RNA) where: Base-Base interactions energy: -548.435 where: short stacking energy: -217.843 Base-Backbone interact. energy: -1.717 local terms energy: -228.485310 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -63.783 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: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -725.099918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.099918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.338802 (E_RNA) where: Base-Base interactions energy: -497.129 where: short stacking energy: -195.628 Base-Backbone interact. energy: 0.120 local terms energy: -229.330487 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -60.363 Dist. restrs. and SS energy: 1.239 (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: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -702.988180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.988180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.089718 (E_RNA) where: Base-Base interactions energy: -489.390 where: short stacking energy: -184.332 Base-Backbone interact. energy: -0.789 local terms energy: -213.910629 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -618.106985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.106985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.138803 (E_RNA) where: Base-Base interactions energy: -438.698 where: short stacking energy: -161.196 Base-Backbone interact. energy: 0.177 local terms energy: -183.617305 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -649.509786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.509786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.807228 (E_RNA) where: Base-Base interactions energy: -446.717 where: short stacking energy: -179.726 Base-Backbone interact. energy: -0.456 local terms energy: -205.633765 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 3.297 (S_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: 277 Temperature: 0.900000 Total energy: -922.803563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.803563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.631445 (E_RNA) where: Base-Base interactions energy: -628.871 where: short stacking energy: -258.282 Base-Backbone interact. energy: -1.043 local terms energy: -294.717571 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -62.314 flat angles P-C4'-P energy: -49.240 tors. eta vs tors. theta energy: -83.558 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -864.263936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.263936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.303900 (E_RNA) where: Base-Base interactions energy: -596.855 where: short stacking energy: -252.172 Base-Backbone interact. energy: 0.282 local terms energy: -268.772610 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -44.413 tors. eta vs tors. theta energy: -74.870 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -835.807472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.807472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.669290 (E_RNA) where: Base-Base interactions energy: -569.548 where: short stacking energy: -239.816 Base-Backbone interact. energy: -0.177 local terms energy: -267.944661 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -71.352 Dist. restrs. and SS energy: 1.862 (S_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: 277 Temperature: 1.050000 Total energy: -830.999935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.999935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.091182 (E_RNA) where: Base-Base interactions energy: -561.269 where: short stacking energy: -242.485 Base-Backbone interact. energy: -1.004 local terms energy: -268.818789 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -54.098 flat angles C4'-P-C4' energy: -60.122 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -72.756 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: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -830.607146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.607146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.842296 (E_RNA) where: Base-Base interactions energy: -577.374 where: short stacking energy: -250.235 Base-Backbone interact. energy: 0.547 local terms energy: -255.015753 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -58.729 flat angles P-C4'-P energy: -40.645 tors. eta vs tors. theta energy: -74.605 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -814.802529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.802529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.794685 (E_RNA) where: Base-Base interactions energy: -568.960 where: short stacking energy: -227.421 Base-Backbone interact. energy: -0.401 local terms energy: -247.433171 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -57.157 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -68.924 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -746.683542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.683542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.641606 (E_RNA) where: Base-Base interactions energy: -514.543 where: short stacking energy: -216.182 Base-Backbone interact. energy: -0.634 local terms energy: -233.464411 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -61.361 Dist. restrs. and SS energy: 1.958 (S_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: 277 Temperature: 1.250000 Total energy: -722.866724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.866724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.102099 (E_RNA) where: Base-Base interactions energy: -492.056 where: short stacking energy: -195.763 Base-Backbone interact. energy: -1.270 local terms energy: -230.776432 where: bonds (distance) C4'-P energy: -53.961 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -53.377 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -604.449727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.449727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.127138 (E_RNA) where: Base-Base interactions energy: -421.728 where: short stacking energy: -179.941 Base-Backbone interact. energy: 4.087 local terms energy: -190.486185 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -700.231623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.231623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.213384 (E_RNA) where: Base-Base interactions energy: -492.499 where: short stacking energy: -201.553 Base-Backbone interact. energy: 4.299 local terms energy: -214.012828 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -62.257 Dist. restrs. and SS energy: 1.982 (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: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -926.263415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.263415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.675452 (E_RNA) where: Base-Base interactions energy: -631.764 where: short stacking energy: -268.805 Base-Backbone interact. energy: -1.498 local terms energy: -294.414283 where: bonds (distance) C4'-P energy: -54.911 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -58.503 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -85.341 Dist. restrs. and SS energy: 1.412 (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: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -855.399555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.399555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.109083 (E_RNA) where: Base-Base interactions energy: -597.031 where: short stacking energy: -258.114 Base-Backbone interact. energy: -0.277 local terms energy: -258.801378 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -59.439 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -75.339 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: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -830.959833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.959833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.320921 (E_RNA) where: Base-Base interactions energy: -560.233 where: short stacking energy: -227.849 Base-Backbone interact. energy: -1.027 local terms energy: -271.061195 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -56.171 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -75.167 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -827.650978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.650978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.266868 (E_RNA) where: Base-Base interactions energy: -564.532 where: short stacking energy: -224.929 Base-Backbone interact. energy: -0.132 local terms energy: -263.602402 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -41.504 tors. eta vs tors. theta energy: -70.483 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: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -819.463025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.463025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.443336 (E_RNA) where: Base-Base interactions energy: -555.993 where: short stacking energy: -231.709 Base-Backbone interact. energy: -0.370 local terms energy: -265.079974 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -54.659 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -73.650 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -786.938228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.938228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.840616 (E_RNA) where: Base-Base interactions energy: -540.771 where: short stacking energy: -227.731 Base-Backbone interact. energy: -0.420 local terms energy: -247.649848 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -68.321 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -766.837350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.837350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.225823 (E_RNA) where: Base-Base interactions energy: -543.317 where: short stacking energy: -214.200 Base-Backbone interact. energy: -0.810 local terms energy: -224.098739 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -60.846 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -706.349511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.349511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.377350 (E_RNA) where: Base-Base interactions energy: -500.402 where: short stacking energy: -198.738 Base-Backbone interact. energy: 0.675 local terms energy: -208.650935 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -55.251 Dist. restrs. and SS energy: 2.028 (S_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: -693.849629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.849629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.240826 (E_RNA) where: Base-Base interactions energy: -491.850 where: short stacking energy: -187.510 Base-Backbone interact. energy: -1.736 local terms energy: -200.655275 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -45.598 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: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -594.509434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.509434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.827679 (E_RNA) where: Base-Base interactions energy: -416.890 where: short stacking energy: -175.069 Base-Backbone interact. energy: -2.329 local terms energy: -186.608653 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 11.318 (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: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -905.091596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.091596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.621892 (E_RNA) where: Base-Base interactions energy: -629.661 where: short stacking energy: -265.445 Base-Backbone interact. energy: -0.653 local terms energy: -276.307979 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -82.422 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -842.530859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.530859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.635021 (E_RNA) where: Base-Base interactions energy: -579.469 where: short stacking energy: -235.080 Base-Backbone interact. energy: -0.382 local terms energy: -264.341665 where: bonds (distance) C4'-P energy: -44.568 bonds (distance) P-C4' energy: -55.184 flat angles C4'-P-C4' energy: -59.442 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -70.984 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -829.937328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.937328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.265632 (E_RNA) where: Base-Base interactions energy: -578.860 where: short stacking energy: -238.577 Base-Backbone interact. energy: -1.669 local terms energy: -250.736816 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -40.615 tors. eta vs tors. theta energy: -70.284 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -824.904463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.904463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.208474 (E_RNA) where: Base-Base interactions energy: -571.404 where: short stacking energy: -247.196 Base-Backbone interact. energy: -0.229 local terms energy: -256.575751 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -75.336 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -796.829528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.829528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.289751 (E_RNA) where: Base-Base interactions energy: -558.863 where: short stacking energy: -212.710 Base-Backbone interact. energy: -0.047 local terms energy: -238.379429 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -41.395 tors. eta vs tors. theta energy: -59.180 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: 279 Temperature: 1.150000 Total energy: -770.780869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.780869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.044598 (E_RNA) where: Base-Base interactions energy: -524.205 where: short stacking energy: -212.661 Base-Backbone interact. energy: -1.199 local terms energy: -246.640594 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -63.659 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -760.157505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.157505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.689473 (E_RNA) where: Base-Base interactions energy: -516.284 where: short stacking energy: -207.728 Base-Backbone interact. energy: -0.216 local terms energy: -245.189766 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -55.138 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -69.523 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -725.652244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.652244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.995987 (E_RNA) where: Base-Base interactions energy: -504.521 where: short stacking energy: -206.510 Base-Backbone interact. energy: -0.582 local terms energy: -221.893405 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -55.782 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -700.150490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.150490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.290270 (E_RNA) where: Base-Base interactions energy: -488.777 where: short stacking energy: -190.269 Base-Backbone interact. energy: -1.935 local terms energy: -210.578013 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -574.956726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.956726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.036043 (E_RNA) where: Base-Base interactions energy: -401.062 where: short stacking energy: -158.996 Base-Backbone interact. energy: -1.716 local terms energy: -177.257396 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -34.059 Dist. restrs. and SS energy: 5.079 (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: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -926.179974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.179974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.542343 (E_RNA) where: Base-Base interactions energy: -643.880 where: short stacking energy: -276.970 Base-Backbone interact. energy: -0.853 local terms energy: -281.809056 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -84.065 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: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -864.813893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.813893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.235215 (E_RNA) where: Base-Base interactions energy: -600.682 where: short stacking energy: -239.162 Base-Backbone interact. energy: -1.462 local terms energy: -263.091687 where: bonds (distance) C4'-P energy: -58.481 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -69.364 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -849.794097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.794097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.114941 (E_RNA) where: Base-Base interactions energy: -589.383 where: short stacking energy: -243.834 Base-Backbone interact. energy: -0.120 local terms energy: -260.612211 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -56.915 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -68.277 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: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -805.119130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.119130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.139531 (E_RNA) where: Base-Base interactions energy: -545.942 where: short stacking energy: -225.467 Base-Backbone interact. energy: -0.970 local terms energy: -261.227719 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -42.104 tors. eta vs tors. theta energy: -64.153 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -810.343022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.343022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.074690 (E_RNA) where: Base-Base interactions energy: -548.488 where: short stacking energy: -223.964 Base-Backbone interact. energy: -1.061 local terms energy: -261.524928 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -57.183 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -71.309 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -780.470651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.470651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.172979 (E_RNA) where: Base-Base interactions energy: -552.267 where: short stacking energy: -209.642 Base-Backbone interact. energy: 1.098 local terms energy: -230.003915 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -53.334 flat angles C4'-P-C4' energy: -54.475 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -60.140 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: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -753.843914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.843914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.927694 (E_RNA) where: Base-Base interactions energy: -522.885 where: short stacking energy: -209.623 Base-Backbone interact. energy: -0.903 local terms energy: -231.139136 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -57.157 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -744.543479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.543479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.873450 (E_RNA) where: Base-Base interactions energy: -510.829 where: short stacking energy: -198.000 Base-Backbone interact. energy: 1.745 local terms energy: -237.790216 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -63.513 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -696.791145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.791145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.951587 (E_RNA) where: Base-Base interactions energy: -502.889 where: short stacking energy: -204.635 Base-Backbone interact. energy: -1.290 local terms energy: -193.772795 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -623.643131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.643131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.174682 (E_RNA) where: Base-Base interactions energy: -445.688 where: short stacking energy: -169.497 Base-Backbone interact. energy: 2.589 local terms energy: -184.075321 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -927.501799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.501799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.866871 (E_RNA) where: Base-Base interactions energy: -636.170 where: short stacking energy: -270.452 Base-Backbone interact. energy: -0.715 local terms energy: -290.982439 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -59.683 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -89.588 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: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -848.312114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.312114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.059462 (E_RNA) where: Base-Base interactions energy: -586.607 where: short stacking energy: -241.295 Base-Backbone interact. energy: -0.286 local terms energy: -262.165908 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -57.879 flat angles C4'-P-C4' energy: -56.271 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -68.405 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: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -859.904365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.904365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.908955 (E_RNA) where: Base-Base interactions energy: -593.472 where: short stacking energy: -246.902 Base-Backbone interact. energy: -0.585 local terms energy: -266.851417 where: bonds (distance) C4'-P energy: -51.530 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -60.875 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -71.693 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -816.238059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.238059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.645048 (E_RNA) where: Base-Base interactions energy: -562.747 where: short stacking energy: -227.273 Base-Backbone interact. energy: -1.415 local terms energy: -252.939661 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -63.303 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -797.791960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.791960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.001804 (E_RNA) where: Base-Base interactions energy: -550.639 where: short stacking energy: -232.300 Base-Backbone interact. energy: -0.447 local terms energy: -246.915119 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -61.754 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: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -777.370651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.370651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.190757 (E_RNA) where: Base-Base interactions energy: -537.917 where: short stacking energy: -220.229 Base-Backbone interact. energy: -0.478 local terms energy: -239.795209 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -61.583 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: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -748.722333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.722333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.163360 (E_RNA) where: Base-Base interactions energy: -515.628 where: short stacking energy: -204.200 Base-Backbone interact. energy: -0.451 local terms energy: -234.084396 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -65.235 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: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -706.802592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.802592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.978136 (E_RNA) where: Base-Base interactions energy: -498.428 where: short stacking energy: -183.901 Base-Backbone interact. energy: 1.063 local terms energy: -211.613599 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -40.836 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -709.536634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.536634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.915023 (E_RNA) where: Base-Base interactions energy: -505.040 where: short stacking energy: -195.052 Base-Backbone interact. energy: -0.481 local terms energy: -204.393723 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -53.837 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: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -620.165377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.165377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.723144 (E_RNA) where: Base-Base interactions energy: -441.828 where: short stacking energy: -171.897 Base-Backbone interact. energy: 1.858 local terms energy: -183.752979 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -914.267578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.267578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.989402 (E_RNA) where: Base-Base interactions energy: -637.345 where: short stacking energy: -267.244 Base-Backbone interact. energy: -1.966 local terms energy: -275.678548 where: bonds (distance) C4'-P energy: -50.783 bonds (distance) P-C4' energy: -58.098 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -81.337 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: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -853.762401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.762401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.595828 (E_RNA) where: Base-Base interactions energy: -588.645 where: short stacking energy: -249.476 Base-Backbone interact. energy: -0.749 local terms energy: -266.201966 where: bonds (distance) C4'-P energy: -48.958 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -42.436 tors. eta vs tors. theta energy: -72.463 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: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -835.580763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.580763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.105623 (E_RNA) where: Base-Base interactions energy: -578.895 where: short stacking energy: -243.627 Base-Backbone interact. energy: -2.393 local terms energy: -254.818295 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -60.408 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -66.066 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -827.595445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.595445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.035685 (E_RNA) where: Base-Base interactions energy: -566.107 where: short stacking energy: -233.031 Base-Backbone interact. energy: -1.177 local terms energy: -260.751569 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -58.871 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -71.734 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -787.159973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.159973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.595048 (E_RNA) where: Base-Base interactions energy: -552.286 where: short stacking energy: -222.729 Base-Backbone interact. energy: -0.953 local terms energy: -234.355826 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -42.492 tors. eta vs tors. theta energy: -53.659 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -791.972905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.972905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.702707 (E_RNA) where: Base-Base interactions energy: -559.534 where: short stacking energy: -225.039 Base-Backbone interact. energy: -0.690 local terms energy: -232.478923 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -62.242 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -755.247620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.247620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.629223 (E_RNA) where: Base-Base interactions energy: -523.626 where: short stacking energy: -213.310 Base-Backbone interact. energy: 2.146 local terms energy: -234.149033 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -40.682 tors. eta vs tors. theta energy: -60.212 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -690.849790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.849790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.749399 (E_RNA) where: Base-Base interactions energy: -480.641 where: short stacking energy: -193.279 Base-Backbone interact. energy: 2.084 local terms energy: -214.192115 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -52.964 Dist. restrs. and SS energy: 1.900 (S_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: 282 Temperature: 1.300000 Total energy: -715.596127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.596127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.034475 (E_RNA) where: Base-Base interactions energy: -505.179 where: short stacking energy: -209.878 Base-Backbone interact. energy: -1.133 local terms energy: -212.722917 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -53.116 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -602.080270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.080270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.447085 (E_RNA) where: Base-Base interactions energy: -410.428 where: short stacking energy: -163.981 Base-Backbone interact. energy: -1.515 local terms energy: -195.503822 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -921.428887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.428887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.148363 (E_RNA) where: Base-Base interactions energy: -634.839 where: short stacking energy: -261.617 Base-Backbone interact. energy: 0.346 local terms energy: -287.654765 where: bonds (distance) C4'-P energy: -54.967 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -63.633 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -77.834 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -878.759360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.759360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.210758 (E_RNA) where: Base-Base interactions energy: -592.980 where: short stacking energy: -253.371 Base-Backbone interact. energy: -1.077 local terms energy: -285.153970 where: bonds (distance) C4'-P energy: -56.431 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -55.693 flat angles P-C4'-P energy: -45.266 tors. eta vs tors. theta energy: -74.517 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: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -821.461399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.461399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.761392 (E_RNA) where: Base-Base interactions energy: -572.729 where: short stacking energy: -234.922 Base-Backbone interact. energy: -0.751 local terms energy: -249.281271 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -69.352 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -822.744662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.744662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.840824 (E_RNA) where: Base-Base interactions energy: -575.623 where: short stacking energy: -229.622 Base-Backbone interact. energy: -0.424 local terms energy: -247.793870 where: bonds (distance) C4'-P energy: -52.484 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -51.704 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -65.905 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -801.926673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.926673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.313661 (E_RNA) where: Base-Base interactions energy: -551.318 where: short stacking energy: -229.036 Base-Backbone interact. energy: -0.378 local terms energy: -250.617756 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -69.073 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: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -773.726690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.726690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.071720 (E_RNA) where: Base-Base interactions energy: -519.916 where: short stacking energy: -203.987 Base-Backbone interact. energy: -0.334 local terms energy: -254.822186 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -44.734 tors. eta vs tors. theta energy: -63.813 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -751.659467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.659467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.256419 (E_RNA) where: Base-Base interactions energy: -521.199 where: short stacking energy: -198.695 Base-Backbone interact. energy: -1.044 local terms energy: -230.013511 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -55.129 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -729.439662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.439662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.472652 (E_RNA) where: Base-Base interactions energy: -508.687 where: short stacking energy: -207.040 Base-Backbone interact. energy: -0.225 local terms energy: -222.560962 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -56.041 Dist. restrs. and SS energy: 2.033 (S_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: 283 Temperature: 1.300000 Total energy: -704.056291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.056291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.896667 (E_RNA) where: Base-Base interactions energy: -492.198 where: short stacking energy: -195.372 Base-Backbone interact. energy: -1.231 local terms energy: -212.467419 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 1.840 (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: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -616.983505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.983505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.605204 (E_RNA) where: Base-Base interactions energy: -414.851 where: short stacking energy: -150.118 Base-Backbone interact. energy: -0.302 local terms energy: -205.452430 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -893.601677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.601677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.328300 (E_RNA) where: Base-Base interactions energy: -622.902 where: short stacking energy: -256.522 Base-Backbone interact. energy: -1.360 local terms energy: -270.066737 where: bonds (distance) C4'-P energy: -55.923 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -56.792 flat angles P-C4'-P energy: -40.779 tors. eta vs tors. theta energy: -72.198 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -888.939797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.939797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.897992 (E_RNA) where: Base-Base interactions energy: -618.408 where: short stacking energy: -263.249 Base-Backbone interact. energy: 3.480 local terms energy: -275.970278 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -57.772 flat angles P-C4'-P energy: -47.004 tors. eta vs tors. theta energy: -76.537 Dist. restrs. and SS energy: 1.958 (S_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: 284 Temperature: 1.000000 Total energy: -833.036840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.036840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.251398 (E_RNA) where: Base-Base interactions energy: -589.672 where: short stacking energy: -242.257 Base-Backbone interact. energy: -1.006 local terms energy: -244.572878 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -63.197 Dist. restrs. and SS energy: 2.215 (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: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -810.768695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.768695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.396378 (E_RNA) where: Base-Base interactions energy: -573.926 where: short stacking energy: -236.870 Base-Backbone interact. energy: -0.490 local terms energy: -236.979932 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -68.216 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: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -787.243165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.243165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.787174 (E_RNA) where: Base-Base interactions energy: -551.931 where: short stacking energy: -214.741 Base-Backbone interact. energy: -0.302 local terms energy: -235.554989 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -60.241 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -784.046966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.046966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.476133 (E_RNA) where: Base-Base interactions energy: -541.021 where: short stacking energy: -222.761 Base-Backbone interact. energy: 0.600 local terms energy: -245.055156 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -60.555 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: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -768.770214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.770214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.443215 (E_RNA) where: Base-Base interactions energy: -525.254 where: short stacking energy: -205.735 Base-Backbone interact. energy: -1.767 local terms energy: -242.422323 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -42.491 tors. eta vs tors. theta energy: -59.262 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -729.650233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.650233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.150247 (E_RNA) where: Base-Base interactions energy: -509.199 where: short stacking energy: -203.104 Base-Backbone interact. energy: -1.216 local terms energy: -219.735229 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -38.639 tors. eta vs tors. theta energy: -57.092 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -703.424356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.424356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.483396 (E_RNA) where: Base-Base interactions energy: -503.906 where: short stacking energy: -186.316 Base-Backbone interact. energy: 0.571 local terms energy: -201.147578 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -48.849 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: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -617.015730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.015730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.023963 (E_RNA) where: Base-Base interactions energy: -416.924 where: short stacking energy: -155.717 Base-Backbone interact. energy: 0.308 local terms energy: -206.408102 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -885.003307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.003307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.295712 (E_RNA) where: Base-Base interactions energy: -624.825 where: short stacking energy: -260.743 Base-Backbone interact. energy: -0.951 local terms energy: -260.519513 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -43.039 tors. eta vs tors. theta energy: -78.129 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: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -887.502330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.502330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.886085 (E_RNA) where: Base-Base interactions energy: -623.668 where: short stacking energy: -251.292 Base-Backbone interact. energy: -0.283 local terms energy: -264.935165 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -60.544 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -76.808 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -843.607574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.607574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.333044 (E_RNA) where: Base-Base interactions energy: -570.154 where: short stacking energy: -239.259 Base-Backbone interact. energy: 1.140 local terms energy: -275.319197 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -59.977 flat angles P-C4'-P energy: -44.384 tors. eta vs tors. theta energy: -71.820 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -826.874615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.874615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.604678 (E_RNA) where: Base-Base interactions energy: -568.592 where: short stacking energy: -223.712 Base-Backbone interact. energy: -0.569 local terms energy: -259.443773 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -55.887 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -70.052 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -788.813411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.813411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.503934 (E_RNA) where: Base-Base interactions energy: -542.302 where: short stacking energy: -228.341 Base-Backbone interact. energy: -0.646 local terms energy: -246.556276 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -58.050 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -61.065 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -781.404327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.404327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.442687 (E_RNA) where: Base-Base interactions energy: -536.229 where: short stacking energy: -224.645 Base-Backbone interact. energy: -0.622 local terms energy: -245.591163 where: bonds (distance) C4'-P energy: -53.948 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -57.039 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -758.876563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.876563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.807578 (E_RNA) where: Base-Base interactions energy: -517.251 where: short stacking energy: -200.363 Base-Backbone interact. energy: -0.241 local terms energy: -243.315798 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -59.169 flat angles C4'-P-C4' energy: -53.333 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -61.276 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: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -728.958429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.958429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.452545 (E_RNA) where: Base-Base interactions energy: -506.444 where: short stacking energy: -211.468 Base-Backbone interact. energy: -0.396 local terms energy: -222.612320 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -57.030 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: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -732.766714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.766714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.335178 (E_RNA) where: Base-Base interactions energy: -503.267 where: short stacking energy: -196.133 Base-Backbone interact. energy: -0.177 local terms energy: -229.891126 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -53.900 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: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -607.668588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.668588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.262927 (E_RNA) where: Base-Base interactions energy: -415.842 where: short stacking energy: -166.762 Base-Backbone interact. energy: 0.259 local terms energy: -198.679758 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -908.958695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.958695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.945302 (E_RNA) where: Base-Base interactions energy: -612.642 where: short stacking energy: -252.102 Base-Backbone interact. energy: 0.090 local terms energy: -297.392799 where: bonds (distance) C4'-P energy: -55.634 bonds (distance) P-C4' energy: -54.528 flat angles C4'-P-C4' energy: -61.228 flat angles P-C4'-P energy: -47.761 tors. eta vs tors. theta energy: -78.241 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -880.420391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.420391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.675897 (E_RNA) where: Base-Base interactions energy: -624.994 where: short stacking energy: -265.456 Base-Backbone interact. energy: -1.147 local terms energy: -255.534506 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -74.071 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -857.509245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.509245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.127452 (E_RNA) where: Base-Base interactions energy: -571.439 where: short stacking energy: -249.654 Base-Backbone interact. energy: -0.416 local terms energy: -287.272496 where: bonds (distance) C4'-P energy: -60.899 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -60.363 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -78.409 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -829.714530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.714530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.668173 (E_RNA) where: Base-Base interactions energy: -574.702 where: short stacking energy: -234.206 Base-Backbone interact. energy: -0.984 local terms energy: -254.982124 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -56.662 flat angles P-C4'-P energy: -40.561 tors. eta vs tors. theta energy: -67.174 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: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -795.647405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.647405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.007707 (E_RNA) where: Base-Base interactions energy: -566.242 where: short stacking energy: -223.816 Base-Backbone interact. energy: -1.133 local terms energy: -228.632364 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -54.714 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: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -780.799757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.799757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.382346 (E_RNA) where: Base-Base interactions energy: -532.361 where: short stacking energy: -213.217 Base-Backbone interact. energy: -0.947 local terms energy: -248.074709 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -54.069 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -67.139 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: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -764.788274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.788274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.040738 (E_RNA) where: Base-Base interactions energy: -538.820 where: short stacking energy: -217.798 Base-Backbone interact. energy: -0.318 local terms energy: -226.902354 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -65.473 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -741.060081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.060081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.632728 (E_RNA) where: Base-Base interactions energy: -522.356 where: short stacking energy: -199.277 Base-Backbone interact. energy: 0.023 local terms energy: -219.299562 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -52.634 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -713.345012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.345012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.393594 (E_RNA) where: Base-Base interactions energy: -482.733 where: short stacking energy: -191.972 Base-Backbone interact. energy: 1.339 local terms energy: -232.999992 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -53.868 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -57.894 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -576.446228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.446228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.711099 (E_RNA) where: Base-Base interactions energy: -402.323 where: short stacking energy: -158.553 Base-Backbone interact. energy: -1.084 local terms energy: -183.304108 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: 10.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -889.397593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.397593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.646895 (E_RNA) where: Base-Base interactions energy: -608.630 where: short stacking energy: -258.939 Base-Backbone interact. energy: -0.527 local terms energy: -280.489270 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -59.553 flat angles P-C4'-P energy: -44.579 tors. eta vs tors. theta energy: -74.458 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -862.365053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.365053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.889870 (E_RNA) where: Base-Base interactions energy: -601.728 where: short stacking energy: -258.749 Base-Backbone interact. energy: 0.392 local terms energy: -261.554288 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -73.078 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: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -830.831243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.831243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.201369 (E_RNA) where: Base-Base interactions energy: -574.509 where: short stacking energy: -242.371 Base-Backbone interact. energy: -1.616 local terms energy: -257.075979 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -74.060 Dist. restrs. and SS energy: 2.370 (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: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -816.616307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.616307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.450934 (E_RNA) where: Base-Base interactions energy: -568.652 where: short stacking energy: -235.542 Base-Backbone interact. energy: -0.951 local terms energy: -247.847869 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -56.178 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: -57.760 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -789.161751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.161751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.399601 (E_RNA) where: Base-Base interactions energy: -550.990 where: short stacking energy: -231.409 Base-Backbone interact. energy: -0.609 local terms energy: -238.800103 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -53.895 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -59.139 Dist. restrs. and SS energy: 1.238 (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: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -777.042346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.042346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.808318 (E_RNA) where: Base-Base interactions energy: -540.267 where: short stacking energy: -216.999 Base-Backbone interact. energy: -1.122 local terms energy: -236.419402 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -61.042 Dist. restrs. and SS energy: 0.766 (S_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: 287 Temperature: 1.200000 Total energy: -754.049510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.049510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.774769 (E_RNA) where: Base-Base interactions energy: -510.101 where: short stacking energy: -209.977 Base-Backbone interact. energy: -0.715 local terms energy: -243.958605 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -61.492 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -748.056917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.056917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.055173 (E_RNA) where: Base-Base interactions energy: -506.400 where: short stacking energy: -210.477 Base-Backbone interact. energy: -0.952 local terms energy: -241.703786 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -53.987 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -62.697 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -709.069603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.069603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.532071 (E_RNA) where: Base-Base interactions energy: -500.707 where: short stacking energy: -213.011 Base-Backbone interact. energy: -1.402 local terms energy: -208.423852 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -57.930 Dist. restrs. and SS energy: 1.462 (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: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -605.629368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.629368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.017491 (E_RNA) where: Base-Base interactions energy: -429.764 where: short stacking energy: -156.925 Base-Backbone interact. energy: -0.405 local terms energy: -177.848420 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 2.388 (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: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -897.149365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.149365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.606750 (E_RNA) where: Base-Base interactions energy: -625.478 where: short stacking energy: -253.081 Base-Backbone interact. energy: -0.375 local terms energy: -271.753411 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -53.282 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -44.994 tors. eta vs tors. theta energy: -76.425 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: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -867.463511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.463511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.399255 (E_RNA) where: Base-Base interactions energy: -600.571 where: short stacking energy: -254.267 Base-Backbone interact. energy: -0.639 local terms energy: -268.190168 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -40.615 tors. eta vs tors. theta energy: -76.201 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -829.168898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.168898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.741522 (E_RNA) where: Base-Base interactions energy: -583.694 where: short stacking energy: -241.976 Base-Backbone interact. energy: 1.127 local terms energy: -248.174664 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -53.082 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -66.424 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: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -823.516504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.516504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.060496 (E_RNA) where: Base-Base interactions energy: -568.145 where: short stacking energy: -239.277 Base-Backbone interact. energy: -0.617 local terms energy: -256.298728 where: bonds (distance) C4'-P energy: -51.941 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -56.161 flat angles P-C4'-P energy: -39.187 tors. eta vs tors. theta energy: -63.738 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -801.104508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.104508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.873140 (E_RNA) where: Base-Base interactions energy: -539.338 where: short stacking energy: -213.352 Base-Backbone interact. energy: 0.197 local terms energy: -262.731981 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: -68.347 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -768.535626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.535626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.260447 (E_RNA) where: Base-Base interactions energy: -530.624 where: short stacking energy: -206.129 Base-Backbone interact. energy: -0.888 local terms energy: -237.748463 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -58.976 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -771.880125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.880125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.768774 (E_RNA) where: Base-Base interactions energy: -528.837 where: short stacking energy: -226.081 Base-Backbone interact. energy: -0.552 local terms energy: -243.379798 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -59.948 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: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -738.532725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.532725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.418766 (E_RNA) where: Base-Base interactions energy: -501.344 where: short stacking energy: -196.877 Base-Backbone interact. energy: -0.224 local terms energy: -237.850738 where: bonds (distance) C4'-P energy: -53.905 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -59.256 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: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -697.696074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.696074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.383983 (E_RNA) where: Base-Base interactions energy: -485.230 where: short stacking energy: -187.150 Base-Backbone interact. energy: -0.473 local terms energy: -212.680645 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -56.735 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -584.994823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.994823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.429293 (E_RNA) where: Base-Base interactions energy: -423.315 where: short stacking energy: -160.941 Base-Backbone interact. energy: 5.093 local terms energy: -171.207410 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 4.434 (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: 289 Temperature: 0.900000 Total energy: -888.288291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.288291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.005574 (E_RNA) where: Base-Base interactions energy: -610.807 where: short stacking energy: -245.820 Base-Backbone interact. energy: -1.121 local terms energy: -277.078175 where: bonds (distance) C4'-P energy: -58.541 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -42.660 tors. eta vs tors. theta energy: -73.907 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -861.041604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.041604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.561900 (E_RNA) where: Base-Base interactions energy: -583.589 where: short stacking energy: -255.086 Base-Backbone interact. energy: -0.516 local terms energy: -278.457108 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -59.803 flat angles P-C4'-P energy: -45.361 tors. eta vs tors. theta energy: -74.470 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -840.666952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.666952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.277936 (E_RNA) where: Base-Base interactions energy: -580.966 where: short stacking energy: -238.562 Base-Backbone interact. energy: -0.511 local terms energy: -260.800940 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -57.536 flat angles C4'-P-C4' energy: -60.602 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -69.707 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -806.661321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.661321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.802349 (E_RNA) where: Base-Base interactions energy: -556.490 where: short stacking energy: -225.231 Base-Backbone interact. energy: -0.542 local terms energy: -250.769988 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -53.079 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -63.768 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: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -808.495825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.495825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.492245 (E_RNA) where: Base-Base interactions energy: -552.188 where: short stacking energy: -222.969 Base-Backbone interact. energy: -0.570 local terms energy: -256.734596 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -56.602 flat angles P-C4'-P energy: -41.223 tors. eta vs tors. theta energy: -65.200 Dist. restrs. and SS energy: 0.996 (S_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: -770.007360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.007360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.679479 (E_RNA) where: Base-Base interactions energy: -528.743 where: short stacking energy: -209.134 Base-Backbone interact. energy: 0.388 local terms energy: -242.325115 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -65.330 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: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -740.597906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.597906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.318878 (E_RNA) where: Base-Base interactions energy: -511.116 where: short stacking energy: -197.327 Base-Backbone interact. energy: -0.241 local terms energy: -229.961968 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -55.268 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -59.067 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -740.603012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.603012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.661332 (E_RNA) where: Base-Base interactions energy: -489.762 where: short stacking energy: -194.833 Base-Backbone interact. energy: -1.224 local terms energy: -250.675294 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -58.961 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -703.090907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.090907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.946869 (E_RNA) where: Base-Base interactions energy: -496.690 where: short stacking energy: -194.034 Base-Backbone interact. energy: 0.616 local terms energy: -207.873498 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -48.588 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: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -631.604579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.604579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.497324 (E_RNA) where: Base-Base interactions energy: -433.238 where: short stacking energy: -177.548 Base-Backbone interact. energy: -0.891 local terms energy: -202.368773 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 4.893 (S_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: -912.748889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.748889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.653806 (E_RNA) where: Base-Base interactions energy: -627.628 where: short stacking energy: -262.292 Base-Backbone interact. energy: -1.051 local terms energy: -284.975481 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -57.114 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: -80.064 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -859.642602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.642602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.104611 (E_RNA) where: Base-Base interactions energy: -599.922 where: short stacking energy: -257.837 Base-Backbone interact. energy: -0.192 local terms energy: -259.990111 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -52.205 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -77.309 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: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -826.954330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.954330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.528209 (E_RNA) where: Base-Base interactions energy: -568.857 where: short stacking energy: -226.930 Base-Backbone interact. energy: 0.434 local terms energy: -260.105690 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -44.502 tors. eta vs tors. theta energy: -67.959 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -822.632539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.632539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.487059 (E_RNA) where: Base-Base interactions energy: -580.329 where: short stacking energy: -232.970 Base-Backbone interact. energy: -0.798 local terms energy: -242.360572 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -55.514 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -822.657105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.657105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.105719 (E_RNA) where: Base-Base interactions energy: -566.164 where: short stacking energy: -227.158 Base-Backbone interact. energy: -0.200 local terms energy: -257.741961 where: bonds (distance) C4'-P energy: -52.908 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -71.049 Dist. restrs. and SS energy: 1.449 (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: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -784.619169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.619169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.429263 (E_RNA) where: Base-Base interactions energy: -542.874 where: short stacking energy: -221.028 Base-Backbone interact. energy: -0.245 local terms energy: -242.309787 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -66.762 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -754.997946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.997946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.767645 (E_RNA) where: Base-Base interactions energy: -526.188 where: short stacking energy: -212.831 Base-Backbone interact. energy: -0.442 local terms energy: -229.137490 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -67.470 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -717.838815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.838815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.396183 (E_RNA) where: Base-Base interactions energy: -516.828 where: short stacking energy: -220.281 Base-Backbone interact. energy: 1.412 local terms energy: -202.980783 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -48.281 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: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -633.204315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.204315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.221701 (E_RNA) where: Base-Base interactions energy: -452.007 where: short stacking energy: -178.683 Base-Backbone interact. energy: -0.460 local terms energy: -184.754780 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -40.368 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: 290 Temperature: 1.350000 Total energy: -656.843439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.843439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.449653 (E_RNA) where: Base-Base interactions energy: -471.835 where: short stacking energy: -181.435 Base-Backbone interact. energy: 0.362 local terms energy: -192.976781 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 7.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -915.267765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.267765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.379817 (E_RNA) where: Base-Base interactions energy: -629.046 where: short stacking energy: -265.799 Base-Backbone interact. energy: 3.980 local terms energy: -291.314025 where: bonds (distance) C4'-P energy: -60.749 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -55.584 flat angles P-C4'-P energy: -46.137 tors. eta vs tors. theta energy: -82.166 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: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -842.583946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.583946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.174681 (E_RNA) where: Base-Base interactions energy: -575.248 where: short stacking energy: -242.350 Base-Backbone interact. energy: -1.462 local terms energy: -267.464853 where: bonds (distance) C4'-P energy: -51.092 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -57.334 flat angles P-C4'-P energy: -45.059 tors. eta vs tors. theta energy: -70.053 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -834.742030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.742030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.179907 (E_RNA) where: Base-Base interactions energy: -578.854 where: short stacking energy: -238.167 Base-Backbone interact. energy: -0.258 local terms energy: -256.067744 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -75.354 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -831.589129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.589129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.619487 (E_RNA) where: Base-Base interactions energy: -583.514 where: short stacking energy: -230.103 Base-Backbone interact. energy: -0.773 local terms energy: -248.332324 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -67.901 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -799.893080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.893080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.323443 (E_RNA) where: Base-Base interactions energy: -549.145 where: short stacking energy: -238.658 Base-Backbone interact. energy: -0.986 local terms energy: -252.192619 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -66.450 Dist. restrs. and SS energy: 2.430 (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: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -757.701107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.701107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.627047 (E_RNA) where: Base-Base interactions energy: -527.282 where: short stacking energy: -206.407 Base-Backbone interact. energy: -0.115 local terms energy: -231.229823 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -69.530 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: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -757.275735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.275735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.915569 (E_RNA) where: Base-Base interactions energy: -524.886 where: short stacking energy: -218.639 Base-Backbone interact. energy: -0.725 local terms energy: -234.304706 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -72.669 Dist. restrs. and SS energy: 2.640 (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: 291 Temperature: 1.250000 Total energy: -726.307241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.307241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.925293 (E_RNA) where: Base-Base interactions energy: -494.838 where: short stacking energy: -200.325 Base-Backbone interact. energy: -1.850 local terms energy: -230.238222 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -55.447 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: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -611.292895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.292895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.203923 (E_RNA) where: Base-Base interactions energy: -439.139 where: short stacking energy: -157.275 Base-Backbone interact. energy: 1.247 local terms energy: -177.311713 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -675.252005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.252005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.653566 (E_RNA) where: Base-Base interactions energy: -483.126 where: short stacking energy: -184.657 Base-Backbone interact. energy: -0.918 local terms energy: -192.609142 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -893.300669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.300669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.777125 (E_RNA) where: Base-Base interactions energy: -628.402 where: short stacking energy: -258.621 Base-Backbone interact. energy: 2.637 local terms energy: -268.011953 where: bonds (distance) C4'-P energy: -51.737 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -77.028 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: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -832.400909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.400909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.353886 (E_RNA) where: Base-Base interactions energy: -563.686 where: short stacking energy: -238.378 Base-Backbone interact. energy: -0.370 local terms energy: -269.298398 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -75.600 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: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -847.857659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.857659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.435926 (E_RNA) where: Base-Base interactions energy: -574.595 where: short stacking energy: -236.165 Base-Backbone interact. energy: -2.798 local terms energy: -271.042018 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -54.361 flat angles C4'-P-C4' energy: -55.490 flat angles P-C4'-P energy: -44.603 tors. eta vs tors. theta energy: -76.872 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -803.295520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.295520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.345078 (E_RNA) where: Base-Base interactions energy: -556.121 where: short stacking energy: -241.478 Base-Backbone interact. energy: -0.111 local terms energy: -248.112873 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -65.114 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: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -791.920819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.920819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.734370 (E_RNA) where: Base-Base interactions energy: -535.045 where: short stacking energy: -214.028 Base-Backbone interact. energy: -1.382 local terms energy: -256.307873 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -59.951 flat angles P-C4'-P energy: -42.644 tors. eta vs tors. theta energy: -60.305 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -775.021304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.021304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.336777 (E_RNA) where: Base-Base interactions energy: -543.068 where: short stacking energy: -226.909 Base-Backbone interact. energy: -0.403 local terms energy: -233.865462 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -76.504 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -728.567933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.567933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.407614 (E_RNA) where: Base-Base interactions energy: -504.725 where: short stacking energy: -193.676 Base-Backbone interact. energy: -0.605 local terms energy: -224.076793 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -56.882 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -47.460 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: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -734.239655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.239655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.902663 (E_RNA) where: Base-Base interactions energy: -512.741 where: short stacking energy: -195.442 Base-Backbone interact. energy: -1.549 local terms energy: -220.611836 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -64.726 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -703.844323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.844323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.715719 (E_RNA) where: Base-Base interactions energy: -503.972 where: short stacking energy: -194.048 Base-Backbone interact. energy: 1.467 local terms energy: -202.210783 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -626.298169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.298169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.298256 (E_RNA) where: Base-Base interactions energy: -427.275 where: short stacking energy: -153.554 Base-Backbone interact. energy: -2.148 local terms energy: -204.562481 where: bonds (distance) C4'-P energy: -51.087 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 7.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -912.561583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.561583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.541240 (E_RNA) where: Base-Base interactions energy: -630.032 where: short stacking energy: -271.813 Base-Backbone interact. energy: -0.703 local terms energy: -282.806114 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -61.629 flat angles P-C4'-P energy: -43.336 tors. eta vs tors. theta energy: -84.327 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -882.841143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.841143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.290717 (E_RNA) where: Base-Base interactions energy: -597.090 where: short stacking energy: -252.926 Base-Backbone interact. energy: -0.858 local terms energy: -285.342507 where: bonds (distance) C4'-P energy: -52.211 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -60.827 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -79.531 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: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -824.708858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.708858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.847838 (E_RNA) where: Base-Base interactions energy: -559.738 where: short stacking energy: -231.656 Base-Backbone interact. energy: 0.194 local terms energy: -266.303513 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -54.499 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -44.355 tors. eta vs tors. theta energy: -64.787 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -821.071389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.071389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.880480 (E_RNA) where: Base-Base interactions energy: -571.812 where: short stacking energy: -231.293 Base-Backbone interact. energy: -0.507 local terms energy: -250.561304 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -53.319 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -65.839 Dist. restrs. and SS energy: 1.809 (S_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: 293 Temperature: 1.100000 Total energy: -787.677166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.677166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.621516 (E_RNA) where: Base-Base interactions energy: -536.895 where: short stacking energy: -222.860 Base-Backbone interact. energy: -0.179 local terms energy: -251.546951 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -68.316 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: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -783.001863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.001863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.173735 (E_RNA) where: Base-Base interactions energy: -537.256 where: short stacking energy: -214.431 Base-Backbone interact. energy: -0.556 local terms energy: -246.361828 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -65.963 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -737.082393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.082393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.760839 (E_RNA) where: Base-Base interactions energy: -506.260 where: short stacking energy: -221.202 Base-Backbone interact. energy: -0.899 local terms energy: -230.601989 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -61.446 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: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -744.019424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.019424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.736204 (E_RNA) where: Base-Base interactions energy: -508.352 where: short stacking energy: -206.136 Base-Backbone interact. energy: 0.577 local terms energy: -237.961166 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -60.275 Dist. restrs. and SS energy: 1.717 (S_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: -696.715877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.715877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.758560 (E_RNA) where: Base-Base interactions energy: -498.846 where: short stacking energy: -193.070 Base-Backbone interact. energy: -1.665 local terms energy: -197.248361 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -596.094079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.094079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.449390 (E_RNA) where: Base-Base interactions energy: -412.692 where: short stacking energy: -147.936 Base-Backbone interact. energy: 4.905 local terms energy: -197.662734 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 9.355 (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: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -914.646043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.646043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.955409 (E_RNA) where: Base-Base interactions energy: -623.597 where: short stacking energy: -268.171 Base-Backbone interact. energy: -1.244 local terms energy: -291.114391 where: bonds (distance) C4'-P energy: -51.776 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -58.972 flat angles P-C4'-P energy: -41.443 tors. eta vs tors. theta energy: -83.543 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -856.815997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.815997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.884778 (E_RNA) where: Base-Base interactions energy: -589.101 where: short stacking energy: -259.441 Base-Backbone interact. energy: -0.821 local terms energy: -266.962887 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -71.403 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -825.335777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.335777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.894888 (E_RNA) where: Base-Base interactions energy: -583.817 where: short stacking energy: -247.512 Base-Backbone interact. energy: -0.042 local terms energy: -242.035267 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -69.153 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -830.569473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.569473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.933573 (E_RNA) where: Base-Base interactions energy: -571.467 where: short stacking energy: -240.757 Base-Backbone interact. energy: -0.468 local terms energy: -259.998763 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -57.614 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -74.024 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -786.060772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.060772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.947342 (E_RNA) where: Base-Base interactions energy: -551.456 where: short stacking energy: -221.887 Base-Backbone interact. energy: -0.691 local terms energy: -234.799480 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -61.050 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -784.990399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.990399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.912565 (E_RNA) where: Base-Base interactions energy: -541.456 where: short stacking energy: -221.433 Base-Backbone interact. energy: -0.489 local terms energy: -243.967728 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -67.273 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: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -751.905120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.905120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.152337 (E_RNA) where: Base-Base interactions energy: -538.312 where: short stacking energy: -202.968 Base-Backbone interact. energy: 2.802 local terms energy: -217.642126 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -55.592 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -758.395281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.395281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.467525 (E_RNA) where: Base-Base interactions energy: -511.171 where: short stacking energy: -215.001 Base-Backbone interact. energy: -0.109 local terms energy: -249.187235 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -43.922 tors. eta vs tors. theta energy: -61.451 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -670.481257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.481257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.402983 (E_RNA) where: Base-Base interactions energy: -463.443 where: short stacking energy: -170.224 Base-Backbone interact. energy: 2.370 local terms energy: -210.330453 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -595.226094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.226094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.496069 (E_RNA) where: Base-Base interactions energy: -431.056 where: short stacking energy: -163.063 Base-Backbone interact. energy: 0.207 local terms energy: -175.646955 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: 11.270 (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: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -919.174238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.174238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.273590 (E_RNA) where: Base-Base interactions energy: -622.126 where: short stacking energy: -265.962 Base-Backbone interact. energy: -0.589 local terms energy: -297.558664 where: bonds (distance) C4'-P energy: -53.501 bonds (distance) P-C4' energy: -53.706 flat angles C4'-P-C4' energy: -62.593 flat angles P-C4'-P energy: -42.871 tors. eta vs tors. theta energy: -84.887 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -851.025179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.025179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.006481 (E_RNA) where: Base-Base interactions energy: -596.853 where: short stacking energy: -243.338 Base-Backbone interact. energy: -0.916 local terms energy: -254.237639 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -75.181 Dist. restrs. and SS energy: 0.981 (S_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: 295 Temperature: 1.000000 Total energy: -835.354745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.354745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.376548 (E_RNA) where: Base-Base interactions energy: -573.361 where: short stacking energy: -243.687 Base-Backbone interact. energy: -0.566 local terms energy: -262.449218 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -60.001 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -72.657 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: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -809.483858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.483858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.188480 (E_RNA) where: Base-Base interactions energy: -550.528 where: short stacking energy: -221.906 Base-Backbone interact. energy: 0.124 local terms energy: -261.784333 where: bonds (distance) C4'-P energy: -54.538 bonds (distance) P-C4' energy: -51.149 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -71.935 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -795.087644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.087644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.624082 (E_RNA) where: Base-Base interactions energy: -541.191 where: short stacking energy: -227.271 Base-Backbone interact. energy: -0.245 local terms energy: -254.187695 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -55.467 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -66.817 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -760.357503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.357503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.132170 (E_RNA) where: Base-Base interactions energy: -540.531 where: short stacking energy: -215.490 Base-Backbone interact. energy: 2.193 local terms energy: -222.793411 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -59.502 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: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -777.155294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.155294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.928317 (E_RNA) where: Base-Base interactions energy: -543.504 where: short stacking energy: -221.008 Base-Backbone interact. energy: -0.444 local terms energy: -233.980877 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -62.693 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -731.433754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.433754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.496002 (E_RNA) where: Base-Base interactions energy: -498.006 where: short stacking energy: -191.224 Base-Backbone interact. energy: -1.444 local terms energy: -233.045899 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -41.352 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -683.057218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.057218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.793477 (E_RNA) where: Base-Base interactions energy: -480.334 where: short stacking energy: -190.157 Base-Backbone interact. energy: 0.025 local terms energy: -203.484264 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -605.335440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.335440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.367400 (E_RNA) where: Base-Base interactions energy: -452.025 where: short stacking energy: -177.520 Base-Backbone interact. energy: -1.198 local terms energy: -158.144898 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -3.728 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 6.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -915.009761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.009761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.568865 (E_RNA) where: Base-Base interactions energy: -639.917 where: short stacking energy: -266.052 Base-Backbone interact. energy: -0.849 local terms energy: -274.802711 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -55.695 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -85.227 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -853.192526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.192526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.756346 (E_RNA) where: Base-Base interactions energy: -595.188 where: short stacking energy: -248.392 Base-Backbone interact. energy: -2.520 local terms energy: -256.047461 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -49.246 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -73.721 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -833.004386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.004386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.648692 (E_RNA) where: Base-Base interactions energy: -563.305 where: short stacking energy: -230.613 Base-Backbone interact. energy: -0.561 local terms energy: -270.782887 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -59.290 flat angles P-C4'-P energy: -47.105 tors. eta vs tors. theta energy: -65.291 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -828.493370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.493370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.627778 (E_RNA) where: Base-Base interactions energy: -567.176 where: short stacking energy: -229.536 Base-Backbone interact. energy: -0.201 local terms energy: -263.250910 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -57.554 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -69.859 Dist. restrs. and SS energy: 2.134 (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: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -794.609236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.609236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.618793 (E_RNA) where: Base-Base interactions energy: -550.799 where: short stacking energy: -220.702 Base-Backbone interact. energy: -1.414 local terms energy: -243.406042 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -42.824 tors. eta vs tors. theta energy: -64.810 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -794.173783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.173783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.913559 (E_RNA) where: Base-Base interactions energy: -534.821 where: short stacking energy: -217.444 Base-Backbone interact. energy: -0.735 local terms energy: -259.357567 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -67.543 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: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -745.154146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.154146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.262057 (E_RNA) where: Base-Base interactions energy: -521.412 where: short stacking energy: -215.341 Base-Backbone interact. energy: -1.102 local terms energy: -223.747831 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -61.835 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -725.081111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.081111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.858368 (E_RNA) where: Base-Base interactions energy: -509.037 where: short stacking energy: -196.673 Base-Backbone interact. energy: -0.609 local terms energy: -220.212588 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -53.055 Dist. restrs. and SS energy: 4.777 (S_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: 296 Temperature: 1.300000 Total energy: -633.650185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.650185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.660125 (E_RNA) where: Base-Base interactions energy: -442.343 where: short stacking energy: -169.910 Base-Backbone interact. energy: 0.491 local terms energy: -196.808167 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 5.010 (S_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: 296 Temperature: 1.350000 Total energy: -674.997595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.997595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.115488 (E_RNA) where: Base-Base interactions energy: -467.805 where: short stacking energy: -185.881 Base-Backbone interact. energy: -0.334 local terms energy: -207.977097 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -916.424918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.424918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.488166 (E_RNA) where: Base-Base interactions energy: -618.602 where: short stacking energy: -274.403 Base-Backbone interact. energy: -0.805 local terms energy: -299.081026 where: bonds (distance) C4'-P energy: -53.691 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -63.788 flat angles P-C4'-P energy: -50.817 tors. eta vs tors. theta energy: -77.086 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -841.540701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.540701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.882106 (E_RNA) where: Base-Base interactions energy: -572.482 where: short stacking energy: -243.877 Base-Backbone interact. energy: -0.322 local terms energy: -269.077902 where: bonds (distance) C4'-P energy: -47.354 bonds (distance) P-C4' energy: -53.024 flat angles C4'-P-C4' energy: -56.287 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -73.177 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -830.428176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.428176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.836677 (E_RNA) where: Base-Base interactions energy: -572.510 where: short stacking energy: -235.268 Base-Backbone interact. energy: 0.865 local terms energy: -259.191691 where: bonds (distance) C4'-P energy: -52.454 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -54.635 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -72.223 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -833.690623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.690623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.133971 (E_RNA) where: Base-Base interactions energy: -571.187 where: short stacking energy: -227.294 Base-Backbone interact. energy: -1.592 local terms energy: -262.354881 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -57.699 flat angles C4'-P-C4' energy: -55.169 flat angles P-C4'-P energy: -40.301 tors. eta vs tors. theta energy: -64.602 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: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -805.022978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.022978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.098308 (E_RNA) where: Base-Base interactions energy: -560.188 where: short stacking energy: -224.679 Base-Backbone interact. energy: -0.376 local terms energy: -245.534201 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -70.350 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -771.774748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.774748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.813290 (E_RNA) where: Base-Base interactions energy: -529.582 where: short stacking energy: -215.017 Base-Backbone interact. energy: 0.842 local terms energy: -244.072767 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -52.568 flat angles C4'-P-C4' energy: -56.152 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -64.343 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: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -760.029782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.029782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.813770 (E_RNA) where: Base-Base interactions energy: -537.506 where: short stacking energy: -199.489 Base-Backbone interact. energy: 0.373 local terms energy: -223.680781 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -51.911 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -59.520 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: 297 Temperature: 1.250000 Total energy: -730.388927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.388927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.660104 (E_RNA) where: Base-Base interactions energy: -515.683 where: short stacking energy: -196.410 Base-Backbone interact. energy: -1.095 local terms energy: -214.882864 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -58.183 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: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -643.448676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.448676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.452567 (E_RNA) where: Base-Base interactions energy: -448.814 where: short stacking energy: -178.420 Base-Backbone interact. energy: 0.961 local terms energy: -202.599732 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 7.004 (S_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: 297 Temperature: 1.350000 Total energy: -650.269988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.269988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.885713 (E_RNA) where: Base-Base interactions energy: -456.425 where: short stacking energy: -173.664 Base-Backbone interact. energy: -0.655 local terms energy: -196.804989 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 3.616 (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: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -914.641975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.641975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.056745 (E_RNA) where: Base-Base interactions energy: -629.776 where: short stacking energy: -263.341 Base-Backbone interact. energy: -1.089 local terms energy: -285.191607 where: bonds (distance) C4'-P energy: -54.897 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -42.570 tors. eta vs tors. theta energy: -76.977 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -849.380366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.380366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.749409 (E_RNA) where: Base-Base interactions energy: -578.240 where: short stacking energy: -245.379 Base-Backbone interact. energy: -0.733 local terms energy: -270.776631 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -57.690 flat angles C4'-P-C4' energy: -57.548 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -68.035 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -845.308963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.308963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.886385 (E_RNA) where: Base-Base interactions energy: -585.541 where: short stacking energy: -249.986 Base-Backbone interact. energy: 0.729 local terms energy: -262.074700 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -62.893 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -819.407764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.407764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.376285 (E_RNA) where: Base-Base interactions energy: -561.391 where: short stacking energy: -230.875 Base-Backbone interact. energy: -0.192 local terms energy: -258.793006 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -44.691 tors. eta vs tors. theta energy: -72.569 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -799.409304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.409304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.188057 (E_RNA) where: Base-Base interactions energy: -554.064 where: short stacking energy: -231.032 Base-Backbone interact. energy: -0.303 local terms energy: -246.821387 where: bonds (distance) C4'-P energy: -50.338 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -66.265 Dist. restrs. and SS energy: 1.779 (S_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: 298 Temperature: 1.150000 Total energy: -764.623779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.623779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.806544 (E_RNA) where: Base-Base interactions energy: -520.213 where: short stacking energy: -194.847 Base-Backbone interact. energy: -0.925 local terms energy: -244.668643 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -41.157 tors. eta vs tors. theta energy: -60.188 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -751.289698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.289698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.524670 (E_RNA) where: Base-Base interactions energy: -520.394 where: short stacking energy: -212.697 Base-Backbone interact. energy: -0.951 local terms energy: -231.180079 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -57.066 Dist. restrs. and SS energy: 1.235 (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: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -750.167060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.167060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.556993 (E_RNA) where: Base-Base interactions energy: -512.648 where: short stacking energy: -206.330 Base-Backbone interact. energy: -1.442 local terms energy: -237.466735 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -35.656 tors. eta vs tors. theta energy: -58.893 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: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -620.573780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.573780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.037264 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.286 local terms energy: -200.079293 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -633.080228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.080228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.801540 (E_RNA) where: Base-Base interactions energy: -435.793 where: short stacking energy: -178.942 Base-Backbone interact. energy: -0.604 local terms energy: -202.405216 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 5.721 (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: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -901.206000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.206000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.187398 (E_RNA) where: Base-Base interactions energy: -607.191 where: short stacking energy: -243.155 Base-Backbone interact. energy: -1.063 local terms energy: -294.934045 where: bonds (distance) C4'-P energy: -59.848 bonds (distance) P-C4' energy: -57.694 flat angles C4'-P-C4' energy: -62.659 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -71.051 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: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -859.291294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.291294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.315321 (E_RNA) where: Base-Base interactions energy: -593.595 where: short stacking energy: -236.455 Base-Backbone interact. energy: 1.004 local terms energy: -267.724073 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -50.932 flat angles C4'-P-C4' energy: -58.566 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -72.492 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -852.705722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.705722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.027955 (E_RNA) where: Base-Base interactions energy: -595.076 where: short stacking energy: -238.507 Base-Backbone interact. energy: -0.723 local terms energy: -257.229460 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -58.758 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -71.127 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -824.174846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.174846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.671535 (E_RNA) where: Base-Base interactions energy: -568.371 where: short stacking energy: -233.491 Base-Backbone interact. energy: -0.304 local terms energy: -255.997181 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -77.978 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -781.561634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.561634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.172199 (E_RNA) where: Base-Base interactions energy: -545.128 where: short stacking energy: -219.236 Base-Backbone interact. energy: -0.516 local terms energy: -236.528196 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -64.302 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -756.157540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.157540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.195802 (E_RNA) where: Base-Base interactions energy: -531.188 where: short stacking energy: -198.010 Base-Backbone interact. energy: -0.778 local terms energy: -225.230201 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -745.797924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.797924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.712989 (E_RNA) where: Base-Base interactions energy: -514.833 where: short stacking energy: -207.072 Base-Backbone interact. energy: -0.879 local terms energy: -231.001688 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -57.757 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -766.270709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.270709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.606004 (E_RNA) where: Base-Base interactions energy: -525.144 where: short stacking energy: -203.690 Base-Backbone interact. energy: -1.954 local terms energy: -239.508532 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -52.052 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -55.834 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -603.676981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.676981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.230147 (E_RNA) where: Base-Base interactions energy: -407.583 where: short stacking energy: -144.017 Base-Backbone interact. energy: 0.872 local terms energy: -200.519634 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 3.553 (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: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -639.532887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.532887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.020083 (E_RNA) where: Base-Base interactions energy: -436.057 where: short stacking energy: -165.998 Base-Backbone interact. energy: 0.967 local terms energy: -206.929619 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 2.487 (S_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: 300 Temperature: 0.900000 Total energy: -923.803630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.803630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.013332 (E_RNA) where: Base-Base interactions energy: -624.079 where: short stacking energy: -275.335 Base-Backbone interact. energy: -0.821 local terms energy: -300.113231 where: bonds (distance) C4'-P energy: -56.647 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -63.415 flat angles P-C4'-P energy: -41.984 tors. eta vs tors. theta energy: -85.917 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -853.459587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.459587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.042144 (E_RNA) where: Base-Base interactions energy: -595.068 where: short stacking energy: -245.172 Base-Backbone interact. energy: -3.005 local terms energy: -256.969029 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -56.866 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -64.391 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: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -852.025429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.025429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.189291 (E_RNA) where: Base-Base interactions energy: -580.770 where: short stacking energy: -245.744 Base-Backbone interact. energy: -0.366 local terms energy: -271.053973 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -41.304 tors. eta vs tors. theta energy: -79.386 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -811.177770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.177770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.289929 (E_RNA) where: Base-Base interactions energy: -561.424 where: short stacking energy: -229.963 Base-Backbone interact. energy: -0.405 local terms energy: -250.460910 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -55.558 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -59.899 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: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -775.690577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.690577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.006920 (E_RNA) where: Base-Base interactions energy: -503.195 where: short stacking energy: -200.671 Base-Backbone interact. energy: -2.143 local terms energy: -270.669091 where: bonds (distance) C4'-P energy: -53.840 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -57.330 flat angles P-C4'-P energy: -43.811 tors. eta vs tors. theta energy: -63.175 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -783.417404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.417404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.217920 (E_RNA) where: Base-Base interactions energy: -553.324 where: short stacking energy: -231.832 Base-Backbone interact. energy: 0.315 local terms energy: -231.208289 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -65.070 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -759.990766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.990766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.382569 (E_RNA) where: Base-Base interactions energy: -526.595 where: short stacking energy: -206.555 Base-Backbone interact. energy: -0.733 local terms energy: -233.055162 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -61.049 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: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -727.760603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.760603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.224189 (E_RNA) where: Base-Base interactions energy: -496.292 where: short stacking energy: -201.526 Base-Backbone interact. energy: -0.373 local terms energy: -231.558915 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -55.486 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -629.004456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.004456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.048168 (E_RNA) where: Base-Base interactions energy: -443.674 where: short stacking energy: -172.020 Base-Backbone interact. energy: 1.108 local terms energy: -192.481688 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -47.982 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 6.044 (S_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: 300 Temperature: 1.350000 Total energy: -642.200312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.200312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.353992 (E_RNA) where: Base-Base interactions energy: -451.218 where: short stacking energy: -180.031 Base-Backbone interact. energy: -0.629 local terms energy: -192.506826 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -49.561 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: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -918.258280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.258280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.008686 (E_RNA) where: Base-Base interactions energy: -640.326 where: short stacking energy: -271.178 Base-Backbone interact. energy: -0.915 local terms energy: -278.768389 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -60.766 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -78.247 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -878.073602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.073602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.677365 (E_RNA) where: Base-Base interactions energy: -596.667 where: short stacking energy: -258.492 Base-Backbone interact. energy: -2.193 local terms energy: -279.817232 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -59.272 flat angles C4'-P-C4' energy: -56.933 flat angles P-C4'-P energy: -45.850 tors. eta vs tors. theta energy: -76.027 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -857.451196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.451196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.628828 (E_RNA) where: Base-Base interactions energy: -575.310 where: short stacking energy: -245.190 Base-Backbone interact. energy: -0.702 local terms energy: -283.616083 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -47.166 tors. eta vs tors. theta energy: -75.495 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -815.682066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.682066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.335874 (E_RNA) where: Base-Base interactions energy: -558.267 where: short stacking energy: -233.585 Base-Backbone interact. energy: -0.759 local terms energy: -257.310501 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -74.301 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -788.993066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.993066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.004122 (E_RNA) where: Base-Base interactions energy: -540.880 where: short stacking energy: -217.397 Base-Backbone interact. energy: 3.141 local terms energy: -252.265229 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -59.975 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -65.084 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: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -778.344502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.344502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.423751 (E_RNA) where: Base-Base interactions energy: -559.109 where: short stacking energy: -227.188 Base-Backbone interact. energy: 1.217 local terms energy: -221.531264 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -52.350 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -765.394201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.394201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.993854 (E_RNA) where: Base-Base interactions energy: -513.586 where: short stacking energy: -209.918 Base-Backbone interact. energy: -1.425 local terms energy: -250.982993 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -57.778 flat angles C4'-P-C4' energy: -54.190 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -62.217 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -742.078829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.078829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.527092 (E_RNA) where: Base-Base interactions energy: -510.837 where: short stacking energy: -201.088 Base-Backbone interact. energy: -0.667 local terms energy: -231.023075 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -61.843 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -606.203553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.203553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.065284 (E_RNA) where: Base-Base interactions energy: -441.610 where: short stacking energy: -174.615 Base-Backbone interact. energy: -0.054 local terms energy: -168.401834 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -654.211681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.211681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.268020 (E_RNA) where: Base-Base interactions energy: -465.510 where: short stacking energy: -174.340 Base-Backbone interact. energy: -0.287 local terms energy: -190.470861 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -57.102 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -914.860338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.860338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.724285 (E_RNA) where: Base-Base interactions energy: -627.485 where: short stacking energy: -270.947 Base-Backbone interact. energy: -0.490 local terms energy: -288.749131 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -58.324 flat angles P-C4'-P energy: -46.574 tors. eta vs tors. theta energy: -81.459 Dist. restrs. and SS energy: 1.864 (S_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: 302 Temperature: 0.950000 Total energy: -881.766386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.766386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.003691 (E_RNA) where: Base-Base interactions energy: -615.890 where: short stacking energy: -260.103 Base-Backbone interact. energy: -1.195 local terms energy: -264.917886 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -55.993 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -38.677 tors. eta vs tors. theta energy: -75.304 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -849.466918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.466918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.197302 (E_RNA) where: Base-Base interactions energy: -578.918 where: short stacking energy: -257.962 Base-Backbone interact. energy: -0.230 local terms energy: -273.049601 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -57.921 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -74.994 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: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -812.441790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.441790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.053919 (E_RNA) where: Base-Base interactions energy: -564.122 where: short stacking energy: -236.217 Base-Backbone interact. energy: -0.538 local terms energy: -248.393888 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -69.815 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -791.339234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.339234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.233583 (E_RNA) where: Base-Base interactions energy: -537.196 where: short stacking energy: -198.285 Base-Backbone interact. energy: -0.619 local terms energy: -254.418797 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -41.369 tors. eta vs tors. theta energy: -59.875 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -767.550146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.550146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.911942 (E_RNA) where: Base-Base interactions energy: -538.726 where: short stacking energy: -222.326 Base-Backbone interact. energy: 1.779 local terms energy: -230.964704 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -66.737 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -751.345883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.345883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.741273 (E_RNA) where: Base-Base interactions energy: -528.275 where: short stacking energy: -211.161 Base-Backbone interact. energy: 0.851 local terms energy: -224.317280 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -54.651 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -725.938591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.938591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.843604 (E_RNA) where: Base-Base interactions energy: -501.194 where: short stacking energy: -199.364 Base-Backbone interact. energy: -0.605 local terms energy: -226.045426 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 1.905 (S_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: 302 Temperature: 1.300000 Total energy: -709.354594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.354594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.831160 (E_RNA) where: Base-Base interactions energy: -492.054 where: short stacking energy: -189.483 Base-Backbone interact. energy: -1.611 local terms energy: -217.166518 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -585.910068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.910068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.986744 (E_RNA) where: Base-Base interactions energy: -426.159 where: short stacking energy: -164.786 Base-Backbone interact. energy: 1.414 local terms energy: -165.241879 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -908.594347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.594347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.295831 (E_RNA) where: Base-Base interactions energy: -636.350 where: short stacking energy: -257.080 Base-Backbone interact. energy: -0.895 local terms energy: -273.050781 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -55.644 flat angles C4'-P-C4' energy: -57.693 flat angles P-C4'-P energy: -38.600 tors. eta vs tors. theta energy: -77.183 Dist. restrs. and SS energy: 1.701 (S_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: 303 Temperature: 0.950000 Total energy: -863.478512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.478512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.336559 (E_RNA) where: Base-Base interactions energy: -596.494 where: short stacking energy: -263.356 Base-Backbone interact. energy: -0.467 local terms energy: -269.375800 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -58.991 flat angles P-C4'-P energy: -43.644 tors. eta vs tors. theta energy: -73.699 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: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -871.925159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.925159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.120708 (E_RNA) where: Base-Base interactions energy: -592.077 where: short stacking energy: -251.724 Base-Backbone interact. energy: 0.245 local terms energy: -280.288210 where: bonds (distance) C4'-P energy: -54.713 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -76.534 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -819.072793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.072793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.644642 (E_RNA) where: Base-Base interactions energy: -570.015 where: short stacking energy: -227.443 Base-Backbone interact. energy: -0.449 local terms energy: -250.181458 where: bonds (distance) C4'-P energy: -50.091 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -65.586 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -813.488300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.488300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.220069 (E_RNA) where: Base-Base interactions energy: -563.890 where: short stacking energy: -234.139 Base-Backbone interact. energy: -0.671 local terms energy: -249.658668 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -55.879 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -67.647 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -799.941668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.941668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.279308 (E_RNA) where: Base-Base interactions energy: -548.150 where: short stacking energy: -240.726 Base-Backbone interact. energy: -0.855 local terms energy: -252.274695 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -57.048 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -72.698 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -733.421700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.421700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.007499 (E_RNA) where: Base-Base interactions energy: -506.023 where: short stacking energy: -205.375 Base-Backbone interact. energy: -0.531 local terms energy: -229.453932 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -64.249 Dist. restrs. and SS energy: 2.586 (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: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -736.978254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.978254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.031048 (E_RNA) where: Base-Base interactions energy: -518.914 where: short stacking energy: -205.978 Base-Backbone interact. energy: 0.738 local terms energy: -219.855724 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -63.838 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: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -708.839340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.839340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.131908 (E_RNA) where: Base-Base interactions energy: -513.099 where: short stacking energy: -195.969 Base-Backbone interact. energy: -0.736 local terms energy: -195.297298 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -55.909 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: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -591.921424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.921424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.484594 (E_RNA) where: Base-Base interactions energy: -415.788 where: short stacking energy: -162.334 Base-Backbone interact. energy: 2.392 local terms energy: -184.088947 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -931.597433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.597433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.707603 (E_RNA) where: Base-Base interactions energy: -636.917 where: short stacking energy: -272.780 Base-Backbone interact. energy: -0.036 local terms energy: -296.755080 where: bonds (distance) C4'-P energy: -60.894 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -56.913 flat angles P-C4'-P energy: -41.411 tors. eta vs tors. theta energy: -84.202 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -869.954458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.954458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.645928 (E_RNA) where: Base-Base interactions energy: -605.449 where: short stacking energy: -248.958 Base-Backbone interact. energy: 0.272 local terms energy: -268.067181 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -61.238 flat angles P-C4'-P energy: -44.245 tors. eta vs tors. theta energy: -69.287 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -885.982315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.982315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.861170 (E_RNA) where: Base-Base interactions energy: -613.097 where: short stacking energy: -255.617 Base-Backbone interact. energy: -1.949 local terms energy: -271.814869 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -48.091 tors. eta vs tors. theta energy: -77.635 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: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -823.873621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.873621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.148120 (E_RNA) where: Base-Base interactions energy: -564.633 where: short stacking energy: -232.272 Base-Backbone interact. energy: 0.813 local terms energy: -260.328695 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -56.305 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -67.107 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: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -803.151112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.151112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.416294 (E_RNA) where: Base-Base interactions energy: -547.149 where: short stacking energy: -220.099 Base-Backbone interact. energy: -0.275 local terms energy: -255.992586 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -43.201 tors. eta vs tors. theta energy: -75.276 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -790.578009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.578009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.041297 (E_RNA) where: Base-Base interactions energy: -548.825 where: short stacking energy: -219.427 Base-Backbone interact. energy: 1.750 local terms energy: -243.966440 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -66.918 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -748.783320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.783320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.791089 (E_RNA) where: Base-Base interactions energy: -513.828 where: short stacking energy: -202.534 Base-Backbone interact. energy: -0.655 local terms energy: -235.308113 where: bonds (distance) C4'-P energy: -49.476 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -62.889 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: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -711.920953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.920953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.338101 (E_RNA) where: Base-Base interactions energy: -477.668 where: short stacking energy: -196.450 Base-Backbone interact. energy: -1.027 local terms energy: -234.643465 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -37.711 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -682.147401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.147401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.307374 (E_RNA) where: Base-Base interactions energy: -487.379 where: short stacking energy: -189.664 Base-Backbone interact. energy: -1.097 local terms energy: -199.831507 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -580.198830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.198830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.016645 (E_RNA) where: Base-Base interactions energy: -388.344 where: short stacking energy: -146.086 Base-Backbone interact. energy: 0.439 local terms energy: -196.111481 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -32.169 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -914.763945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.763945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.690673 (E_RNA) where: Base-Base interactions energy: -627.961 where: short stacking energy: -283.498 Base-Backbone interact. energy: -0.203 local terms energy: -288.526750 where: bonds (distance) C4'-P energy: -55.270 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -44.093 tors. eta vs tors. theta energy: -82.965 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -856.078246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.078246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.258225 (E_RNA) where: Base-Base interactions energy: -586.408 where: short stacking energy: -235.549 Base-Backbone interact. energy: -1.015 local terms energy: -269.835133 where: bonds (distance) C4'-P energy: -51.821 bonds (distance) P-C4' energy: -51.731 flat angles C4'-P-C4' energy: -58.979 flat angles P-C4'-P energy: -42.502 tors. eta vs tors. theta energy: -64.802 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: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -903.705106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.705106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.159489 (E_RNA) where: Base-Base interactions energy: -634.356 where: short stacking energy: -265.724 Base-Backbone interact. energy: -0.071 local terms energy: -270.732143 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -52.697 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -79.827 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -823.411035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.411035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.800699 (E_RNA) where: Base-Base interactions energy: -564.922 where: short stacking energy: -244.031 Base-Backbone interact. energy: 1.719 local terms energy: -260.597848 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -67.847 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -802.605300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.605300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.350955 (E_RNA) where: Base-Base interactions energy: -555.747 where: short stacking energy: -220.762 Base-Backbone interact. energy: -0.849 local terms energy: -246.754943 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -61.248 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -785.267285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.267285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.153181 (E_RNA) where: Base-Base interactions energy: -539.483 where: short stacking energy: -223.388 Base-Backbone interact. energy: -0.359 local terms energy: -246.310936 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -50.382 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -71.944 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: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -759.782800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.782800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.313312 (E_RNA) where: Base-Base interactions energy: -541.513 where: short stacking energy: -225.710 Base-Backbone interact. energy: 0.606 local terms energy: -219.406074 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -69.101 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -732.170808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.170808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.807309 (E_RNA) where: Base-Base interactions energy: -494.846 where: short stacking energy: -195.813 Base-Backbone interact. energy: -0.146 local terms energy: -237.815535 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -41.002 tors. eta vs tors. theta energy: -52.795 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -689.114970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.114970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.186207 (E_RNA) where: Base-Base interactions energy: -482.619 where: short stacking energy: -186.919 Base-Backbone interact. energy: -0.280 local terms energy: -207.286920 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -614.351797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.351797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.324636 (E_RNA) where: Base-Base interactions energy: -425.711 where: short stacking energy: -179.467 Base-Backbone interact. energy: -1.331 local terms energy: -193.282959 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 5.973 (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: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -918.790340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.790340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.965032 (E_RNA) where: Base-Base interactions energy: -633.214 where: short stacking energy: -267.668 Base-Backbone interact. energy: -0.365 local terms energy: -286.386153 where: bonds (distance) C4'-P energy: -55.863 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -60.396 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -78.810 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -868.832935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.832935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.705775 (E_RNA) where: Base-Base interactions energy: -592.016 where: short stacking energy: -240.477 Base-Backbone interact. energy: -0.520 local terms energy: -278.284900 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -60.357 flat angles P-C4'-P energy: -41.740 tors. eta vs tors. theta energy: -67.214 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -882.029033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.029033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.382272 (E_RNA) where: Base-Base interactions energy: -606.320 where: short stacking energy: -252.220 Base-Backbone interact. energy: -0.643 local terms energy: -276.418687 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -59.408 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -81.618 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -812.671143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.671143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.230048 (E_RNA) where: Base-Base interactions energy: -561.256 where: short stacking energy: -231.530 Base-Backbone interact. energy: -1.752 local terms energy: -250.221792 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -58.066 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -63.743 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -800.254341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.254341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.697295 (E_RNA) where: Base-Base interactions energy: -557.346 where: short stacking energy: -235.933 Base-Backbone interact. energy: -0.768 local terms energy: -242.583468 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -73.327 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -764.216162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.216162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.326163 (E_RNA) where: Base-Base interactions energy: -521.795 where: short stacking energy: -217.679 Base-Backbone interact. energy: -2.367 local terms energy: -242.163731 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -56.660 Dist. restrs. and SS energy: 2.110 (S_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: 306 Temperature: 1.200000 Total energy: -762.394299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.394299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.363756 (E_RNA) where: Base-Base interactions energy: -519.102 where: short stacking energy: -233.494 Base-Backbone interact. energy: -0.890 local terms energy: -244.372291 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -66.869 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -734.209870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.209870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.464844 (E_RNA) where: Base-Base interactions energy: -523.520 where: short stacking energy: -209.403 Base-Backbone interact. energy: -0.717 local terms energy: -211.227159 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -54.307 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -681.277356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.277356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.492885 (E_RNA) where: Base-Base interactions energy: -473.898 where: short stacking energy: -192.287 Base-Backbone interact. energy: 0.653 local terms energy: -213.247819 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -50.097 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -601.341511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.341511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.385809 (E_RNA) where: Base-Base interactions energy: -403.107 where: short stacking energy: -151.332 Base-Backbone interact. energy: -2.859 local terms energy: -198.533984 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -911.731811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.731811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.452817 (E_RNA) where: Base-Base interactions energy: -630.471 where: short stacking energy: -261.295 Base-Backbone interact. energy: -0.601 local terms energy: -283.642265 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -55.366 flat angles C4'-P-C4' energy: -62.434 flat angles P-C4'-P energy: -43.760 tors. eta vs tors. theta energy: -82.965 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -862.170320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.170320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.918410 (E_RNA) where: Base-Base interactions energy: -590.341 where: short stacking energy: -247.843 Base-Backbone interact. energy: -0.185 local terms energy: -273.392139 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -57.704 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -82.136 Dist. restrs. and SS energy: 1.748 (S_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: 307 Temperature: 1.000000 Total energy: -870.104290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.104290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.153290 (E_RNA) where: Base-Base interactions energy: -605.772 where: short stacking energy: -250.718 Base-Backbone interact. energy: -0.746 local terms energy: -265.634624 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -52.085 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -74.519 Dist. restrs. and SS energy: 2.049 (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: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -824.636304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.636304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.295125 (E_RNA) where: Base-Base interactions energy: -559.020 where: short stacking energy: -220.974 Base-Backbone interact. energy: -0.401 local terms energy: -265.873893 where: bonds (distance) C4'-P energy: -53.864 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -46.782 tors. eta vs tors. theta energy: -62.607 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -805.640505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.640505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.119595 (E_RNA) where: Base-Base interactions energy: -566.786 where: short stacking energy: -228.132 Base-Backbone interact. energy: -0.024 local terms energy: -240.764126 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -52.025 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -66.045 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -776.453675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.453675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.657756 (E_RNA) where: Base-Base interactions energy: -537.875 where: short stacking energy: -219.483 Base-Backbone interact. energy: -0.746 local terms energy: -238.036958 where: bonds (distance) C4'-P energy: -36.269 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -68.094 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: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -753.209891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.209891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.237033 (E_RNA) where: Base-Base interactions energy: -524.235 where: short stacking energy: -215.995 Base-Backbone interact. energy: 0.101 local terms energy: -230.102372 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -60.745 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -739.757805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.757805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.257032 (E_RNA) where: Base-Base interactions energy: -516.319 where: short stacking energy: -206.205 Base-Backbone interact. energy: -0.804 local terms energy: -224.133827 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -53.849 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -696.365016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.365016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.302307 (E_RNA) where: Base-Base interactions energy: -474.797 where: short stacking energy: -190.576 Base-Backbone interact. energy: -0.906 local terms energy: -221.598836 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -56.173 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -55.174 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: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -617.422005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.422005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.056181 (E_RNA) where: Base-Base interactions energy: -420.782 where: short stacking energy: -170.713 Base-Backbone interact. energy: 2.580 local terms energy: -206.854151 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 7.634 (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: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -936.094464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.094464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.537498 (E_RNA) where: Base-Base interactions energy: -641.730 where: short stacking energy: -269.053 Base-Backbone interact. energy: -0.880 local terms energy: -294.927013 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -63.119 flat angles P-C4'-P energy: -45.165 tors. eta vs tors. theta energy: -84.197 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: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -864.166572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.166572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.717785 (E_RNA) where: Base-Base interactions energy: -591.691 where: short stacking energy: -243.275 Base-Backbone interact. energy: -0.288 local terms energy: -273.738312 where: bonds (distance) C4'-P energy: -53.576 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -62.643 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -67.465 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: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -827.629931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.629931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.033532 (E_RNA) where: Base-Base interactions energy: -578.156 where: short stacking energy: -224.851 Base-Backbone interact. energy: -0.154 local terms energy: -249.723586 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -62.189 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -57.666 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: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -857.137792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.137792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.774037 (E_RNA) where: Base-Base interactions energy: -601.628 where: short stacking energy: -251.930 Base-Backbone interact. energy: 4.969 local terms energy: -261.114727 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -75.460 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: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -774.431188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.431188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.804025 (E_RNA) where: Base-Base interactions energy: -521.821 where: short stacking energy: -204.436 Base-Backbone interact. energy: -0.776 local terms energy: -252.207217 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -52.462 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -64.255 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: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -792.950597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.950597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.467251 (E_RNA) where: Base-Base interactions energy: -552.422 where: short stacking energy: -229.984 Base-Backbone interact. energy: -0.599 local terms energy: -240.446657 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -64.124 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: 308 Temperature: 1.200000 Total energy: -757.297579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.297579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.978599 (E_RNA) where: Base-Base interactions energy: -541.867 where: short stacking energy: -213.802 Base-Backbone interact. energy: -0.552 local terms energy: -215.558969 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -60.972 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -721.830823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.830823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.679673 (E_RNA) where: Base-Base interactions energy: -505.993 where: short stacking energy: -199.773 Base-Backbone interact. energy: 0.566 local terms energy: -218.252681 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 1.849 (S_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: 308 Temperature: 1.300000 Total energy: -707.075512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.075512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.445376 (E_RNA) where: Base-Base interactions energy: -517.114 where: short stacking energy: -203.917 Base-Backbone interact. energy: 0.119 local terms energy: -190.450430 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -612.448607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.448607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.030670 (E_RNA) where: Base-Base interactions energy: -433.034 where: short stacking energy: -161.182 Base-Backbone interact. energy: 4.934 local terms energy: -188.930166 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -916.169925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.169925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.783526 (E_RNA) where: Base-Base interactions energy: -637.422 where: short stacking energy: -272.386 Base-Backbone interact. energy: -0.487 local terms energy: -279.874551 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -59.929 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -84.321 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -883.698937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.698937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.372174 (E_RNA) where: Base-Base interactions energy: -598.406 where: short stacking energy: -256.166 Base-Backbone interact. energy: -0.535 local terms energy: -285.431762 where: bonds (distance) C4'-P energy: -54.395 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -57.106 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -78.157 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: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -827.771113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.771113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.757688 (E_RNA) where: Base-Base interactions energy: -564.709 where: short stacking energy: -210.257 Base-Backbone interact. energy: -0.669 local terms energy: -263.379563 where: bonds (distance) C4'-P energy: -53.839 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -64.875 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -853.392303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.392303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.157699 (E_RNA) where: Base-Base interactions energy: -593.079 where: short stacking energy: -251.228 Base-Backbone interact. energy: -1.010 local terms energy: -260.068627 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -57.294 flat angles P-C4'-P energy: -38.316 tors. eta vs tors. theta energy: -73.328 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: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -775.505819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.505819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.402088 (E_RNA) where: Base-Base interactions energy: -534.834 where: short stacking energy: -216.717 Base-Backbone interact. energy: -0.887 local terms energy: -240.680954 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -58.682 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: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -777.460769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.460769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.985322 (E_RNA) where: Base-Base interactions energy: -539.912 where: short stacking energy: -217.763 Base-Backbone interact. energy: 0.522 local terms energy: -238.595515 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -67.446 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -750.346222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.346222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.943877 (E_RNA) where: Base-Base interactions energy: -526.148 where: short stacking energy: -207.277 Base-Backbone interact. energy: -0.818 local terms energy: -224.977420 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -57.552 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -58.536 Dist. restrs. and SS energy: 1.598 (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: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -723.778738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.778738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.931181 (E_RNA) where: Base-Base interactions energy: -512.942 where: short stacking energy: -190.309 Base-Backbone interact. energy: 0.242 local terms energy: -213.231066 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -54.678 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -714.555256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.555256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.825279 (E_RNA) where: Base-Base interactions energy: -495.232 where: short stacking energy: -205.099 Base-Backbone interact. energy: 1.485 local terms energy: -221.078806 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -53.228 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -585.306645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.306645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.133163 (E_RNA) where: Base-Base interactions energy: -410.666 where: short stacking energy: -162.041 Base-Backbone interact. energy: 0.587 local terms energy: -182.861029 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -931.493993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.493993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.784620 (E_RNA) where: Base-Base interactions energy: -631.920 where: short stacking energy: -268.814 Base-Backbone interact. energy: -1.179 local terms energy: -299.685973 where: bonds (distance) C4'-P energy: -58.601 bonds (distance) P-C4' energy: -58.121 flat angles C4'-P-C4' energy: -58.486 flat angles P-C4'-P energy: -42.456 tors. eta vs tors. theta energy: -82.022 Dist. restrs. and SS energy: 1.291 (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: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -853.950383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.950383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.632271 (E_RNA) where: Base-Base interactions energy: -577.096 where: short stacking energy: -248.701 Base-Backbone interact. energy: -0.267 local terms energy: -278.269735 where: bonds (distance) C4'-P energy: -53.041 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -57.991 flat angles P-C4'-P energy: -41.053 tors. eta vs tors. theta energy: -74.102 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -875.853845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.853845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.148909 (E_RNA) where: Base-Base interactions energy: -599.603 where: short stacking energy: -252.179 Base-Backbone interact. energy: 1.343 local terms energy: -278.888361 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -48.937 tors. eta vs tors. theta energy: -79.151 Dist. restrs. and SS energy: 1.295 (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: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -813.286246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.286246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.959221 (E_RNA) where: Base-Base interactions energy: -581.476 where: short stacking energy: -236.111 Base-Backbone interact. energy: -0.175 local terms energy: -232.308811 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -55.150 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -59.995 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -813.792782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.792782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.421775 (E_RNA) where: Base-Base interactions energy: -556.048 where: short stacking energy: -221.140 Base-Backbone interact. energy: -0.860 local terms energy: -257.513394 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -55.184 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -68.803 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: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -770.828200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.828200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.619585 (E_RNA) where: Base-Base interactions energy: -544.979 where: short stacking energy: -208.457 Base-Backbone interact. energy: 0.555 local terms energy: -227.195511 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -58.700 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: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -745.010133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.010133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.835262 (E_RNA) where: Base-Base interactions energy: -508.980 where: short stacking energy: -196.505 Base-Backbone interact. energy: -0.443 local terms energy: -236.412738 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -44.533 tors. eta vs tors. theta energy: -53.114 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -749.676159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.676159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.524714 (E_RNA) where: Base-Base interactions energy: -529.681 where: short stacking energy: -203.468 Base-Backbone interact. energy: -0.409 local terms energy: -220.434226 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -698.987925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.987925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.135639 (E_RNA) where: Base-Base interactions energy: -504.086 where: short stacking energy: -199.541 Base-Backbone interact. energy: -0.348 local terms energy: -195.701416 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 1.148 (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: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -621.900657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.900657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.906316 (E_RNA) where: Base-Base interactions energy: -437.402 where: short stacking energy: -164.729 Base-Backbone interact. energy: -1.123 local terms energy: -189.381129 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 6.006 (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: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -923.155270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.155270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.890095 (E_RNA) where: Base-Base interactions energy: -646.777 where: short stacking energy: -270.657 Base-Backbone interact. energy: -0.372 local terms energy: -276.741139 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -60.682 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -84.225 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: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -871.723642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.723642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.239142 (E_RNA) where: Base-Base interactions energy: -610.187 where: short stacking energy: -256.218 Base-Backbone interact. energy: -0.693 local terms energy: -261.358316 where: bonds (distance) C4'-P energy: -51.160 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -80.488 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -841.628282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.628282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.312438 (E_RNA) where: Base-Base interactions energy: -583.975 where: short stacking energy: -235.655 Base-Backbone interact. energy: -0.313 local terms energy: -259.024215 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -53.239 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -40.542 tors. eta vs tors. theta energy: -64.655 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: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -833.968266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.968266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.353927 (E_RNA) where: Base-Base interactions energy: -563.137 where: short stacking energy: -236.261 Base-Backbone interact. energy: -1.073 local terms energy: -271.144022 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -79.225 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -800.545579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.545579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.384561 (E_RNA) where: Base-Base interactions energy: -554.048 where: short stacking energy: -227.775 Base-Backbone interact. energy: -0.169 local terms energy: -248.167230 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -55.396 flat angles P-C4'-P energy: -40.278 tors. eta vs tors. theta energy: -65.797 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: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -779.438071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.438071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.060423 (E_RNA) where: Base-Base interactions energy: -548.419 where: short stacking energy: -207.080 Base-Backbone interact. energy: -0.934 local terms energy: -231.707979 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -63.340 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -739.282578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.282578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.080588 (E_RNA) where: Base-Base interactions energy: -515.265 where: short stacking energy: -194.247 Base-Backbone interact. energy: 0.261 local terms energy: -225.076701 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -56.666 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -708.939284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.939284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.747516 (E_RNA) where: Base-Base interactions energy: -500.844 where: short stacking energy: -178.922 Base-Backbone interact. energy: 2.370 local terms energy: -211.273086 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -703.975202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.975202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.517892 (E_RNA) where: Base-Base interactions energy: -489.445 where: short stacking energy: -192.434 Base-Backbone interact. energy: 0.038 local terms energy: -215.110252 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -597.922216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.922216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.059938 (E_RNA) where: Base-Base interactions energy: -408.823 where: short stacking energy: -160.482 Base-Backbone interact. energy: -1.921 local terms energy: -191.315744 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -32.279 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -906.288511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.288511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.086176 (E_RNA) where: Base-Base interactions energy: -618.727 where: short stacking energy: -266.320 Base-Backbone interact. energy: -0.633 local terms energy: -287.725684 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -64.024 flat angles P-C4'-P energy: -45.860 tors. eta vs tors. theta energy: -81.297 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: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -891.094742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.094742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.493015 (E_RNA) where: Base-Base interactions energy: -623.473 where: short stacking energy: -242.173 Base-Backbone interact. energy: -0.260 local terms energy: -267.760658 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -60.728 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -72.148 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: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -840.828303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.828303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.920383 (E_RNA) where: Base-Base interactions energy: -588.035 where: short stacking energy: -248.033 Base-Backbone interact. energy: -0.202 local terms energy: -253.682635 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -75.137 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: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -824.509207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.509207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.003628 (E_RNA) where: Base-Base interactions energy: -566.083 where: short stacking energy: -244.082 Base-Backbone interact. energy: -0.410 local terms energy: -259.703250 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -55.373 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -73.795 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -791.004500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.004500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.930356 (E_RNA) where: Base-Base interactions energy: -532.758 where: short stacking energy: -218.159 Base-Backbone interact. energy: -0.231 local terms energy: -258.941186 where: bonds (distance) C4'-P energy: -50.248 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -58.456 flat angles P-C4'-P energy: -40.772 tors. eta vs tors. theta energy: -64.539 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: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -787.011525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.011525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.763852 (E_RNA) where: Base-Base interactions energy: -549.969 where: short stacking energy: -223.872 Base-Backbone interact. energy: 0.002 local terms energy: -238.796053 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -45.702 tors. eta vs tors. theta energy: -69.348 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -749.532667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.532667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.667425 (E_RNA) where: Base-Base interactions energy: -536.139 where: short stacking energy: -212.740 Base-Backbone interact. energy: -0.946 local terms energy: -213.582105 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -60.094 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -722.778055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.778055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.090743 (E_RNA) where: Base-Base interactions energy: -501.692 where: short stacking energy: -202.425 Base-Backbone interact. energy: -0.576 local terms energy: -221.822550 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -61.449 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -704.002603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.002603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.018119 (E_RNA) where: Base-Base interactions energy: -480.745 where: short stacking energy: -179.166 Base-Backbone interact. energy: 0.345 local terms energy: -224.617933 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -52.828 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -576.222497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.222497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.635243 (E_RNA) where: Base-Base interactions energy: -397.043 where: short stacking energy: -160.697 Base-Backbone interact. energy: -1.123 local terms energy: -190.468901 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 12.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -900.245111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.245111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.422218 (E_RNA) where: Base-Base interactions energy: -628.615 where: short stacking energy: -263.274 Base-Backbone interact. energy: -1.257 local terms energy: -270.549550 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -56.387 flat angles P-C4'-P energy: -40.268 tors. eta vs tors. theta energy: -80.421 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: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -849.359283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.359283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.154488 (E_RNA) where: Base-Base interactions energy: -595.964 where: short stacking energy: -243.867 Base-Backbone interact. energy: -0.564 local terms energy: -254.626484 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -69.721 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -856.732667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.732667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.867598 (E_RNA) where: Base-Base interactions energy: -594.865 where: short stacking energy: -237.554 Base-Backbone interact. energy: -0.742 local terms energy: -261.261254 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -43.229 tors. eta vs tors. theta energy: -67.295 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -830.847602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.847602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.498959 (E_RNA) where: Base-Base interactions energy: -576.118 where: short stacking energy: -244.537 Base-Backbone interact. energy: -1.107 local terms energy: -254.273600 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -73.426 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -791.584846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.584846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.149180 (E_RNA) where: Base-Base interactions energy: -546.628 where: short stacking energy: -229.883 Base-Backbone interact. energy: -1.362 local terms energy: -246.159498 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -55.135 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -69.287 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -784.525182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.525182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.606066 (E_RNA) where: Base-Base interactions energy: -544.025 where: short stacking energy: -219.508 Base-Backbone interact. energy: -0.995 local terms energy: -240.585771 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -62.317 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -745.936233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.936233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.048104 (E_RNA) where: Base-Base interactions energy: -509.604 where: short stacking energy: -213.970 Base-Backbone interact. energy: -0.348 local terms energy: -237.096416 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -60.085 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: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -725.997853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.997853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.352959 (E_RNA) where: Base-Base interactions energy: -497.615 where: short stacking energy: -186.935 Base-Backbone interact. energy: -1.679 local terms energy: -228.058929 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -60.109 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -62.618 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -707.402784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.402784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.328590 (E_RNA) where: Base-Base interactions energy: -489.172 where: short stacking energy: -198.885 Base-Backbone interact. energy: -1.046 local terms energy: -223.109890 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -55.794 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -608.243837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.243837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.000175 (E_RNA) where: Base-Base interactions energy: -417.662 where: short stacking energy: -154.797 Base-Backbone interact. energy: 0.087 local terms energy: -194.968773 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -56.670 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -892.280150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.280150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.242276 (E_RNA) where: Base-Base interactions energy: -628.899 where: short stacking energy: -253.630 Base-Backbone interact. energy: -0.517 local terms energy: -264.826024 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -55.794 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -78.596 Dist. restrs. and SS energy: 1.962 (S_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: 314 Temperature: 0.950000 Total energy: -877.116791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.116791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.662087 (E_RNA) where: Base-Base interactions energy: -611.294 where: short stacking energy: -264.838 Base-Backbone interact. energy: -0.924 local terms energy: -266.443390 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -40.837 tors. eta vs tors. theta energy: -76.150 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -834.436443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.436443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.475817 (E_RNA) where: Base-Base interactions energy: -587.297 where: short stacking energy: -237.031 Base-Backbone interact. energy: 0.008 local terms energy: -248.399676 where: bonds (distance) C4'-P energy: -54.337 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -65.186 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -817.093146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.093146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.606822 (E_RNA) where: Base-Base interactions energy: -568.038 where: short stacking energy: -237.668 Base-Backbone interact. energy: -1.152 local terms energy: -249.417355 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -71.667 Dist. restrs. and SS energy: 1.514 (S_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: 314 Temperature: 1.100000 Total energy: -824.274696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.274696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.272044 (E_RNA) where: Base-Base interactions energy: -567.879 where: short stacking energy: -233.179 Base-Backbone interact. energy: -0.401 local terms energy: -256.992024 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -74.429 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -777.798226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.798226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.357199 (E_RNA) where: Base-Base interactions energy: -536.496 where: short stacking energy: -205.628 Base-Backbone interact. energy: -0.691 local terms energy: -241.170265 where: bonds (distance) C4'-P energy: -53.965 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -60.521 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -762.029135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.029135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.668637 (E_RNA) where: Base-Base interactions energy: -528.503 where: short stacking energy: -219.961 Base-Backbone interact. energy: -1.483 local terms energy: -232.682484 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -59.158 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -748.635632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.635632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.364050 (E_RNA) where: Base-Base interactions energy: -526.208 where: short stacking energy: -217.502 Base-Backbone interact. energy: -0.537 local terms energy: -224.619013 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -59.278 Dist. restrs. and SS energy: 2.728 (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: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -710.782094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.782094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.799921 (E_RNA) where: Base-Base interactions energy: -483.912 where: short stacking energy: -197.299 Base-Backbone interact. energy: -1.117 local terms energy: -226.770804 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -61.728 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: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -576.256046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.256046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.512428 (E_RNA) where: Base-Base interactions energy: -387.085 where: short stacking energy: -146.741 Base-Backbone interact. energy: -0.221 local terms energy: -199.207174 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 10.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -917.960194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.960194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.071095 (E_RNA) where: Base-Base interactions energy: -625.595 where: short stacking energy: -274.228 Base-Backbone interact. energy: -1.194 local terms energy: -293.282319 where: bonds (distance) C4'-P energy: -53.031 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -58.832 flat angles P-C4'-P energy: -45.967 tors. eta vs tors. theta energy: -80.978 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -858.391607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.391607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.068914 (E_RNA) where: Base-Base interactions energy: -589.199 where: short stacking energy: -249.418 Base-Backbone interact. energy: -0.548 local terms energy: -270.322167 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -41.330 tors. eta vs tors. theta energy: -77.923 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -825.387219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.387219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.735236 (E_RNA) where: Base-Base interactions energy: -563.566 where: short stacking energy: -235.511 Base-Backbone interact. energy: -0.332 local terms energy: -263.836588 where: bonds (distance) C4'-P energy: -54.326 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -66.319 Dist. restrs. and SS energy: 2.348 (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: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -836.313634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.313634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.090205 (E_RNA) where: Base-Base interactions energy: -588.269 where: short stacking energy: -253.282 Base-Backbone interact. energy: 0.923 local terms energy: -249.743457 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -77.279 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: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -797.257197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.257197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.710196 (E_RNA) where: Base-Base interactions energy: -559.266 where: short stacking energy: -239.607 Base-Backbone interact. energy: 0.707 local terms energy: -240.150964 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -67.178 Dist. restrs. and SS energy: 1.453 (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: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -760.166028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.166028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.603659 (E_RNA) where: Base-Base interactions energy: -529.301 where: short stacking energy: -217.391 Base-Backbone interact. energy: 2.193 local terms energy: -234.495406 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -66.063 Dist. restrs. and SS energy: 1.438 (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: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -755.567619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.567619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.095074 (E_RNA) where: Base-Base interactions energy: -527.400 where: short stacking energy: -208.943 Base-Backbone interact. energy: -0.800 local terms energy: -227.894337 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -55.765 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -61.139 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: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -763.021523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.021523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.338171 (E_RNA) where: Base-Base interactions energy: -542.253 where: short stacking energy: -213.777 Base-Backbone interact. energy: -0.696 local terms energy: -221.389820 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -61.606 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: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -696.988289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.988289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.851772 (E_RNA) where: Base-Base interactions energy: -495.340 where: short stacking energy: -192.577 Base-Backbone interact. energy: 0.217 local terms energy: -202.729504 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -50.520 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: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -598.409264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.409264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.525296 (E_RNA) where: Base-Base interactions energy: -400.719 where: short stacking energy: -144.272 Base-Backbone interact. energy: 2.048 local terms energy: -201.853614 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -57.783 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 2.116 (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: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -902.982184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.982184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.064612 (E_RNA) where: Base-Base interactions energy: -619.140 where: short stacking energy: -250.958 Base-Backbone interact. energy: -0.925 local terms energy: -285.999634 where: bonds (distance) C4'-P energy: -55.558 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -80.017 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -852.133629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.133629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.785933 (E_RNA) where: Base-Base interactions energy: -593.245 where: short stacking energy: -247.823 Base-Backbone interact. energy: 0.286 local terms energy: -260.146065 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -40.710 tors. eta vs tors. theta energy: -75.221 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -850.928932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.928932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.062925 (E_RNA) where: Base-Base interactions energy: -581.777 where: short stacking energy: -241.110 Base-Backbone interact. energy: -0.233 local terms energy: -271.052771 where: bonds (distance) C4'-P energy: -52.594 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -59.028 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -71.726 Dist. restrs. and SS energy: 2.134 (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: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -818.320384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.320384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.910336 (E_RNA) where: Base-Base interactions energy: -555.290 where: short stacking energy: -216.280 Base-Backbone interact. energy: -0.781 local terms energy: -262.839649 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -57.163 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -63.883 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -787.196787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.196787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.486955 (E_RNA) where: Base-Base interactions energy: -543.870 where: short stacking energy: -211.087 Base-Backbone interact. energy: -1.112 local terms energy: -243.504366 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -58.808 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -778.873361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.873361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.775249 (E_RNA) where: Base-Base interactions energy: -537.046 where: short stacking energy: -218.713 Base-Backbone interact. energy: -0.295 local terms energy: -243.434570 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -55.175 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -61.153 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -742.286613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.286613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.268712 (E_RNA) where: Base-Base interactions energy: -517.475 where: short stacking energy: -210.951 Base-Backbone interact. energy: 0.076 local terms energy: -226.869771 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -60.645 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -725.010678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.010678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.341698 (E_RNA) where: Base-Base interactions energy: -505.688 where: short stacking energy: -199.443 Base-Backbone interact. energy: -0.321 local terms energy: -220.332580 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -57.485 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -640.055185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.055185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.373871 (E_RNA) where: Base-Base interactions energy: -439.210 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.059 local terms energy: -207.104732 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -669.824419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.824419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.412664 (E_RNA) where: Base-Base interactions energy: -485.078 where: short stacking energy: -180.922 Base-Backbone interact. energy: 7.007 local terms energy: -192.342509 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -924.606444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.606444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.368981 (E_RNA) where: Base-Base interactions energy: -631.746 where: short stacking energy: -263.797 Base-Backbone interact. energy: -0.398 local terms energy: -293.225336 where: bonds (distance) C4'-P energy: -55.682 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -59.091 flat angles P-C4'-P energy: -42.312 tors. eta vs tors. theta energy: -80.984 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -839.754989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.754989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.319483 (E_RNA) where: Base-Base interactions energy: -565.009 where: short stacking energy: -227.949 Base-Backbone interact. energy: 0.090 local terms energy: -275.400926 where: bonds (distance) C4'-P energy: -59.599 bonds (distance) P-C4' energy: -54.479 flat angles C4'-P-C4' energy: -54.698 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -67.594 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -830.577931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.577931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.233398 (E_RNA) where: Base-Base interactions energy: -566.017 where: short stacking energy: -239.927 Base-Backbone interact. energy: -1.028 local terms energy: -265.188986 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -53.600 flat angles C4'-P-C4' energy: -57.084 flat angles P-C4'-P energy: -43.233 tors. eta vs tors. theta energy: -68.239 Dist. restrs. and SS energy: 1.655 (S_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: 317 Temperature: 1.050000 Total energy: -827.093473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.093473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.048927 (E_RNA) where: Base-Base interactions energy: -576.313 where: short stacking energy: -231.205 Base-Backbone interact. energy: -0.418 local terms energy: -251.318123 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -54.933 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -69.317 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -795.289381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.289381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.191191 (E_RNA) where: Base-Base interactions energy: -544.960 where: short stacking energy: -224.998 Base-Backbone interact. energy: -1.025 local terms energy: -250.206247 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -64.679 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -776.906443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.906443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.353491 (E_RNA) where: Base-Base interactions energy: -530.687 where: short stacking energy: -219.800 Base-Backbone interact. energy: -0.393 local terms energy: -246.272508 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -59.654 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: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -743.784387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.784387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.974846 (E_RNA) where: Base-Base interactions energy: -524.055 where: short stacking energy: -213.290 Base-Backbone interact. energy: -0.295 local terms energy: -221.624583 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -38.583 tors. eta vs tors. theta energy: -58.671 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -697.564475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.564475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.975703 (E_RNA) where: Base-Base interactions energy: -488.872 where: short stacking energy: -185.168 Base-Backbone interact. energy: -0.218 local terms energy: -208.885763 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -52.542 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -611.064806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.064806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.974189 (E_RNA) where: Base-Base interactions energy: -416.948 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.940 local terms energy: -200.115137 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -679.566475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.566475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.685056 (E_RNA) where: Base-Base interactions energy: -481.667 where: short stacking energy: -193.439 Base-Backbone interact. energy: 0.514 local terms energy: -201.532824 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -57.258 Dist. restrs. and SS energy: 3.119 (S_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: 318 Temperature: 0.900000 Total energy: -925.350404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.350404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.250217 (E_RNA) where: Base-Base interactions energy: -630.544 where: short stacking energy: -269.759 Base-Backbone interact. energy: -1.055 local terms energy: -295.651162 where: bonds (distance) C4'-P energy: -54.322 bonds (distance) P-C4' energy: -58.282 flat angles C4'-P-C4' energy: -56.000 flat angles P-C4'-P energy: -47.037 tors. eta vs tors. theta energy: -80.010 Dist. restrs. and SS energy: 1.900 (S_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: 318 Temperature: 0.950000 Total energy: -853.127551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.127551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.571783 (E_RNA) where: Base-Base interactions energy: -583.338 where: short stacking energy: -242.040 Base-Backbone interact. energy: -1.949 local terms energy: -268.284400 where: bonds (distance) C4'-P energy: -54.222 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -73.769 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -825.053065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.053065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.222598 (E_RNA) where: Base-Base interactions energy: -571.276 where: short stacking energy: -241.103 Base-Backbone interact. energy: 0.095 local terms energy: -255.041378 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -72.961 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -827.638475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.638475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.323179 (E_RNA) where: Base-Base interactions energy: -570.330 where: short stacking energy: -241.521 Base-Backbone interact. energy: 0.546 local terms energy: -258.539202 where: bonds (distance) C4'-P energy: -52.865 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -72.553 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -794.026803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.026803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.740328 (E_RNA) where: Base-Base interactions energy: -550.606 where: short stacking energy: -222.258 Base-Backbone interact. energy: 0.172 local terms energy: -244.306476 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -58.252 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -71.091 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -796.840154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.840154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.599529 (E_RNA) where: Base-Base interactions energy: -548.996 where: short stacking energy: -221.252 Base-Backbone interact. energy: -0.700 local terms energy: -247.904133 where: bonds (distance) C4'-P energy: -52.318 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -64.686 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: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -742.489440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.489440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.261434 (E_RNA) where: Base-Base interactions energy: -518.945 where: short stacking energy: -196.884 Base-Backbone interact. energy: -0.588 local terms energy: -223.728889 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -52.528 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -706.325777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.325777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.329810 (E_RNA) where: Base-Base interactions energy: -474.611 where: short stacking energy: -189.240 Base-Backbone interact. energy: -0.038 local terms energy: -232.681001 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -61.412 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -685.988467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.988467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.728921 (E_RNA) where: Base-Base interactions energy: -469.673 where: short stacking energy: -183.025 Base-Backbone interact. energy: 0.234 local terms energy: -217.289641 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -57.517 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: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -580.590500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.590500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.677508 (E_RNA) where: Base-Base interactions energy: -418.886 where: short stacking energy: -157.106 Base-Backbone interact. energy: -2.138 local terms energy: -169.653824 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: 10.087 (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: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -925.499418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.499418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.361708 (E_RNA) where: Base-Base interactions energy: -620.576 where: short stacking energy: -263.927 Base-Backbone interact. energy: -0.554 local terms energy: -306.232424 where: bonds (distance) C4'-P energy: -60.629 bonds (distance) P-C4' energy: -55.387 flat angles C4'-P-C4' energy: -61.985 flat angles P-C4'-P energy: -39.908 tors. eta vs tors. theta energy: -88.322 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -845.649505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.649505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.937933 (E_RNA) where: Base-Base interactions energy: -586.450 where: short stacking energy: -240.106 Base-Backbone interact. energy: -2.585 local terms energy: -257.903225 where: bonds (distance) C4'-P energy: -53.314 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -60.513 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -70.416 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -834.659561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.659561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.574094 (E_RNA) where: Base-Base interactions energy: -582.624 where: short stacking energy: -237.031 Base-Backbone interact. energy: -1.847 local terms energy: -251.103891 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -56.889 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -72.096 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -829.858377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.858377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.340243 (E_RNA) where: Base-Base interactions energy: -575.395 where: short stacking energy: -235.447 Base-Backbone interact. energy: -0.827 local terms energy: -254.904561 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -54.768 flat angles C4'-P-C4' energy: -54.279 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -67.585 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -797.711566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.711566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.016677 (E_RNA) where: Base-Base interactions energy: -547.719 where: short stacking energy: -224.485 Base-Backbone interact. energy: 0.145 local terms energy: -252.442669 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -42.361 tors. eta vs tors. theta energy: -69.770 Dist. restrs. and SS energy: 2.305 (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: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -780.914768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.914768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.418538 (E_RNA) where: Base-Base interactions energy: -536.775 where: short stacking energy: -220.077 Base-Backbone interact. energy: 1.850 local terms energy: -246.493188 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -67.000 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -746.267975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.267975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.356529 (E_RNA) where: Base-Base interactions energy: -524.333 where: short stacking energy: -214.374 Base-Backbone interact. energy: 0.994 local terms energy: -224.018067 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -54.177 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -58.657 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -714.383732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.383732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.908089 (E_RNA) where: Base-Base interactions energy: -489.132 where: short stacking energy: -188.814 Base-Backbone interact. energy: -1.978 local terms energy: -225.797566 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 2.524 (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: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -701.551525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.551525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.933306 (E_RNA) where: Base-Base interactions energy: -490.742 where: short stacking energy: -187.022 Base-Backbone interact. energy: -0.933 local terms energy: -213.258485 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -57.912 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -55.561 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: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -560.009948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.009948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.530784 (E_RNA) where: Base-Base interactions energy: -381.312 where: short stacking energy: -144.467 Base-Backbone interact. energy: 0.490 local terms energy: -188.709099 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 9.521 (S_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: 320 Temperature: 0.900000 Total energy: -907.970339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.970339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.433145 (E_RNA) where: Base-Base interactions energy: -622.914 where: short stacking energy: -260.923 Base-Backbone interact. energy: 0.768 local terms energy: -286.287592 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -62.487 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -80.782 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -861.789533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.789533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.403074 (E_RNA) where: Base-Base interactions energy: -585.184 where: short stacking energy: -237.402 Base-Backbone interact. energy: -0.312 local terms energy: -276.907591 where: bonds (distance) C4'-P energy: -55.674 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -55.969 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -67.754 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -835.412755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.412755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.474120 (E_RNA) where: Base-Base interactions energy: -583.438 where: short stacking energy: -249.203 Base-Backbone interact. energy: -0.499 local terms energy: -253.537428 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -42.302 tors. eta vs tors. theta energy: -70.852 Dist. restrs. and SS energy: 2.061 (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: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -830.294041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.294041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.214796 (E_RNA) where: Base-Base interactions energy: -579.982 where: short stacking energy: -236.964 Base-Backbone interact. energy: -0.753 local terms energy: -251.479995 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -73.346 Dist. restrs. and SS energy: 1.921 (S_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: 320 Temperature: 1.100000 Total energy: -806.641620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.641620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.799303 (E_RNA) where: Base-Base interactions energy: -548.732 where: short stacking energy: -221.316 Base-Backbone interact. energy: -1.151 local terms energy: -257.916950 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -58.818 flat angles P-C4'-P energy: -41.420 tors. eta vs tors. theta energy: -67.924 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: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -787.063829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.063829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.144775 (E_RNA) where: Base-Base interactions energy: -555.701 where: short stacking energy: -226.903 Base-Backbone interact. energy: -0.232 local terms energy: -232.212262 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -72.715 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -755.820484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.820484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.163981 (E_RNA) where: Base-Base interactions energy: -523.290 where: short stacking energy: -216.742 Base-Backbone interact. energy: 1.217 local terms energy: -234.091386 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -61.730 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -717.139691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.139691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.742459 (E_RNA) where: Base-Base interactions energy: -516.567 where: short stacking energy: -190.088 Base-Backbone interact. energy: -1.473 local terms energy: -199.702778 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -699.327741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.327741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.816663 (E_RNA) where: Base-Base interactions energy: -484.715 where: short stacking energy: -184.753 Base-Backbone interact. energy: -1.645 local terms energy: -214.456884 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -54.333 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: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -555.995972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.995972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.251134 (E_RNA) where: Base-Base interactions energy: -408.644 where: short stacking energy: -160.924 Base-Backbone interact. energy: 2.004 local terms energy: -160.610934 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -33.912 Dist. restrs. and SS energy: 11.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -901.025543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.025543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.328775 (E_RNA) where: Base-Base interactions energy: -613.683 where: short stacking energy: -256.814 Base-Backbone interact. energy: -2.845 local terms energy: -285.801188 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -59.077 flat angles C4'-P-C4' energy: -61.895 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -76.148 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -869.332848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.332848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.189336 (E_RNA) where: Base-Base interactions energy: -605.339 where: short stacking energy: -253.706 Base-Backbone interact. energy: -0.525 local terms energy: -264.325731 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -58.251 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -80.315 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: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -841.950708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.950708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.538911 (E_RNA) where: Base-Base interactions energy: -570.021 where: short stacking energy: -235.532 Base-Backbone interact. energy: -1.774 local terms energy: -271.744468 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -70.009 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -828.203281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.203281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.790787 (E_RNA) where: Base-Base interactions energy: -571.501 where: short stacking energy: -245.537 Base-Backbone interact. energy: -0.298 local terms energy: -257.991931 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -75.065 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -785.509161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.509161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.989276 (E_RNA) where: Base-Base interactions energy: -540.115 where: short stacking energy: -223.901 Base-Backbone interact. energy: -0.459 local terms energy: -245.414857 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -67.726 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -796.869243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.869243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.531895 (E_RNA) where: Base-Base interactions energy: -557.059 where: short stacking energy: -229.750 Base-Backbone interact. energy: 0.690 local terms energy: -242.162744 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -72.095 Dist. restrs. and SS energy: 1.663 (S_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: 321 Temperature: 1.200000 Total energy: -738.673758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.673758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.501802 (E_RNA) where: Base-Base interactions energy: -518.457 where: short stacking energy: -203.069 Base-Backbone interact. energy: -0.388 local terms energy: -220.656709 where: bonds (distance) C4'-P energy: -51.752 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -51.721 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: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -727.180557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.180557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.392570 (E_RNA) where: Base-Base interactions energy: -491.261 where: short stacking energy: -199.001 Base-Backbone interact. energy: -0.508 local terms energy: -236.623237 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -61.757 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -706.529588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.529588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.263195 (E_RNA) where: Base-Base interactions energy: -481.596 where: short stacking energy: -191.877 Base-Backbone interact. energy: 0.815 local terms energy: -227.482417 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -62.253 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: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -567.496264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.496264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.093657 (E_RNA) where: Base-Base interactions energy: -393.061 where: short stacking energy: -139.917 Base-Backbone interact. energy: 1.541 local terms energy: -185.573987 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -923.324372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.324372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.994475 (E_RNA) where: Base-Base interactions energy: -634.359 where: short stacking energy: -271.313 Base-Backbone interact. energy: -0.448 local terms energy: -290.187334 where: bonds (distance) C4'-P energy: -51.953 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -58.371 flat angles P-C4'-P energy: -41.930 tors. eta vs tors. theta energy: -84.135 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -879.236913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.236913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.541922 (E_RNA) where: Base-Base interactions energy: -596.121 where: short stacking energy: -256.431 Base-Backbone interact. energy: -0.215 local terms energy: -285.205187 where: bonds (distance) C4'-P energy: -51.246 bonds (distance) P-C4' energy: -57.420 flat angles C4'-P-C4' energy: -59.626 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -79.555 Dist. restrs. and SS energy: 2.305 (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: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -813.740309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.740309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.626042 (E_RNA) where: Base-Base interactions energy: -555.294 where: short stacking energy: -234.930 Base-Backbone interact. energy: -0.322 local terms energy: -259.009270 where: bonds (distance) C4'-P energy: -50.243 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -58.197 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -65.319 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: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -831.228242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.228242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.898138 (E_RNA) where: Base-Base interactions energy: -564.416 where: short stacking energy: -232.012 Base-Backbone interact. energy: 1.165 local terms energy: -268.647384 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -60.167 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -75.300 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -814.801716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.801716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.654408 (E_RNA) where: Base-Base interactions energy: -574.008 where: short stacking energy: -233.481 Base-Backbone interact. energy: -0.123 local terms energy: -241.523121 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -71.782 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: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -787.913867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.913867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.192346 (E_RNA) where: Base-Base interactions energy: -558.186 where: short stacking energy: -234.931 Base-Backbone interact. energy: -0.573 local terms energy: -231.433660 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -71.648 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -772.989694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.989694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.207722 (E_RNA) where: Base-Base interactions energy: -547.404 where: short stacking energy: -220.580 Base-Backbone interact. energy: -0.466 local terms energy: -227.337776 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -67.790 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -707.912237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.912237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.456971 (E_RNA) where: Base-Base interactions energy: -514.720 where: short stacking energy: -205.665 Base-Backbone interact. energy: -2.430 local terms energy: -192.307212 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -729.404616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.404616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.364831 (E_RNA) where: Base-Base interactions energy: -508.863 where: short stacking energy: -209.963 Base-Backbone interact. energy: 3.125 local terms energy: -224.626733 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -55.537 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: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -554.634350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.634350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.459523 (E_RNA) where: Base-Base interactions energy: -387.210 where: short stacking energy: -147.146 Base-Backbone interact. energy: -0.301 local terms energy: -179.948532 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: 12.825 (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: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -920.256349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.256349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.877957 (E_RNA) where: Base-Base interactions energy: -628.989 where: short stacking energy: -260.622 Base-Backbone interact. energy: -0.706 local terms energy: -291.182955 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -62.017 flat angles C4'-P-C4' energy: -56.525 flat angles P-C4'-P energy: -44.552 tors. eta vs tors. theta energy: -79.819 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: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -868.520778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.520778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.781480 (E_RNA) where: Base-Base interactions energy: -595.566 where: short stacking energy: -256.670 Base-Backbone interact. energy: -0.278 local terms energy: -273.937431 where: bonds (distance) C4'-P energy: -54.307 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -60.485 flat angles P-C4'-P energy: -39.933 tors. eta vs tors. theta energy: -77.479 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: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -833.683145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.683145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.698273 (E_RNA) where: Base-Base interactions energy: -574.035 where: short stacking energy: -232.201 Base-Backbone interact. energy: -0.629 local terms energy: -261.033908 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -59.439 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -62.972 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -823.711281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.711281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.837548 (E_RNA) where: Base-Base interactions energy: -566.631 where: short stacking energy: -220.939 Base-Backbone interact. energy: -0.996 local terms energy: -257.210912 where: bonds (distance) C4'-P energy: -52.611 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -58.548 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -66.082 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -800.665805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.665805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.208330 (E_RNA) where: Base-Base interactions energy: -551.292 where: short stacking energy: -229.924 Base-Backbone interact. energy: -0.117 local terms energy: -249.800062 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -70.815 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -772.127741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.127741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.855415 (E_RNA) where: Base-Base interactions energy: -545.294 where: short stacking energy: -216.314 Base-Backbone interact. energy: 0.349 local terms energy: -227.910686 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -53.892 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -65.222 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: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -755.034237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.034237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.012101 (E_RNA) where: Base-Base interactions energy: -526.709 where: short stacking energy: -212.652 Base-Backbone interact. energy: 0.026 local terms energy: -229.329725 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -64.454 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -717.283195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.283195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.900780 (E_RNA) where: Base-Base interactions energy: -490.643 where: short stacking energy: -200.875 Base-Backbone interact. energy: -0.831 local terms energy: -227.426803 where: bonds (distance) C4'-P energy: -52.048 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -57.265 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -721.713049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.713049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.194542 (E_RNA) where: Base-Base interactions energy: -501.256 where: short stacking energy: -201.122 Base-Backbone interact. energy: -0.631 local terms energy: -222.307508 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -55.298 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -57.125 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -569.902135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.902135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.548570 (E_RNA) where: Base-Base interactions energy: -411.450 where: short stacking energy: -159.766 Base-Backbone interact. energy: -1.621 local terms energy: -167.477288 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 10.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -896.652525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.652525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.320563 (E_RNA) where: Base-Base interactions energy: -612.507 where: short stacking energy: -250.218 Base-Backbone interact. energy: -0.969 local terms energy: -283.844508 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -63.908 flat angles C4'-P-C4' energy: -58.761 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -80.052 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: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -855.806190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.806190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.769282 (E_RNA) where: Base-Base interactions energy: -580.153 where: short stacking energy: -259.106 Base-Backbone interact. energy: -0.112 local terms energy: -277.504353 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -54.255 flat angles P-C4'-P energy: -45.390 tors. eta vs tors. theta energy: -74.753 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: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -840.246253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.246253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.803540 (E_RNA) where: Base-Base interactions energy: -593.053 where: short stacking energy: -248.180 Base-Backbone interact. energy: -1.271 local terms energy: -246.479379 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -56.022 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -70.665 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: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -829.585675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.585675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.952843 (E_RNA) where: Base-Base interactions energy: -580.007 where: short stacking energy: -243.756 Base-Backbone interact. energy: -0.409 local terms energy: -250.536337 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -44.002 tors. eta vs tors. theta energy: -72.866 Dist. restrs. and SS energy: 1.367 (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: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -784.756184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.756184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.395792 (E_RNA) where: Base-Base interactions energy: -542.629 where: short stacking energy: -226.531 Base-Backbone interact. energy: -0.887 local terms energy: -244.879682 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -65.557 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -755.425137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.425137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.157323 (E_RNA) where: Base-Base interactions energy: -518.568 where: short stacking energy: -207.451 Base-Backbone interact. energy: 2.958 local terms energy: -241.547901 where: bonds (distance) C4'-P energy: -51.311 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -61.296 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: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -763.106319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.106319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.222385 (E_RNA) where: Base-Base interactions energy: -529.910 where: short stacking energy: -213.378 Base-Backbone interact. energy: 5.039 local terms energy: -239.351452 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -58.783 Dist. restrs. and SS energy: 1.116 (S_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: 324 Temperature: 1.250000 Total energy: -741.801471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.801471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.008885 (E_RNA) where: Base-Base interactions energy: -523.508 where: short stacking energy: -189.075 Base-Backbone interact. energy: -0.303 local terms energy: -220.197519 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -56.929 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -704.966197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.966197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.606844 (E_RNA) where: Base-Base interactions energy: -497.293 where: short stacking energy: -197.384 Base-Backbone interact. energy: 2.643 local terms energy: -211.956477 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -52.872 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -544.687971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.687971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.666948 (E_RNA) where: Base-Base interactions energy: -373.647 where: short stacking energy: -135.290 Base-Backbone interact. energy: 5.518 local terms energy: -184.538257 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 7.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -898.257339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.257339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.825432 (E_RNA) where: Base-Base interactions energy: -608.858 where: short stacking energy: -259.452 Base-Backbone interact. energy: -0.156 local terms energy: -289.811415 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -60.246 flat angles P-C4'-P energy: -45.120 tors. eta vs tors. theta energy: -82.555 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -852.804693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.804693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.736983 (E_RNA) where: Base-Base interactions energy: -583.658 where: short stacking energy: -254.747 Base-Backbone interact. energy: 0.676 local terms energy: -270.755481 where: bonds (distance) C4'-P energy: -51.343 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -45.312 tors. eta vs tors. theta energy: -73.364 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -842.732209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.732209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.514658 (E_RNA) where: Base-Base interactions energy: -584.584 where: short stacking energy: -252.103 Base-Backbone interact. energy: -0.265 local terms energy: -258.666171 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -55.879 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -77.052 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: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -856.457592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.457592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.982093 (E_RNA) where: Base-Base interactions energy: -605.165 where: short stacking energy: -249.090 Base-Backbone interact. energy: -1.460 local terms energy: -250.356716 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -68.252 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: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -790.259130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.259130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.679681 (E_RNA) where: Base-Base interactions energy: -547.767 where: short stacking energy: -214.771 Base-Backbone interact. energy: 0.310 local terms energy: -243.420802 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -58.705 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -772.766612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.766612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.502873 (E_RNA) where: Base-Base interactions energy: -547.445 where: short stacking energy: -223.649 Base-Backbone interact. energy: -0.907 local terms energy: -225.150697 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -60.148 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -749.877692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.877692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.682256 (E_RNA) where: Base-Base interactions energy: -540.126 where: short stacking energy: -217.423 Base-Backbone interact. energy: -2.671 local terms energy: -208.884601 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -61.561 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -742.837711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.837711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.821743 (E_RNA) where: Base-Base interactions energy: -510.836 where: short stacking energy: -205.559 Base-Backbone interact. energy: -1.032 local terms energy: -231.954239 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -51.500 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -55.978 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: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -723.258740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.258740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.914063 (E_RNA) where: Base-Base interactions energy: -504.704 where: short stacking energy: -206.437 Base-Backbone interact. energy: -0.914 local terms energy: -218.296660 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -56.996 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -545.956762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.956762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.397264 (E_RNA) where: Base-Base interactions energy: -403.204 where: short stacking energy: -149.446 Base-Backbone interact. energy: 0.097 local terms energy: -160.289622 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -28.587 Dist. restrs. and SS energy: 17.441 (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: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -899.861733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.861733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.839729 (E_RNA) where: Base-Base interactions energy: -611.497 where: short stacking energy: -265.598 Base-Backbone interact. energy: -0.407 local terms energy: -288.935255 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -57.934 flat angles C4'-P-C4' energy: -61.244 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -82.278 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -869.896613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.896613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.776375 (E_RNA) where: Base-Base interactions energy: -607.098 where: short stacking energy: -256.202 Base-Backbone interact. energy: 0.298 local terms energy: -263.976691 where: bonds (distance) C4'-P energy: -51.342 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -75.690 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -838.064973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.064973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.894371 (E_RNA) where: Base-Base interactions energy: -576.523 where: short stacking energy: -232.723 Base-Backbone interact. energy: -0.564 local terms energy: -262.099858 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -39.793 tors. eta vs tors. theta energy: -72.424 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -836.745175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.745175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.462476 (E_RNA) where: Base-Base interactions energy: -574.849 where: short stacking energy: -243.966 Base-Backbone interact. energy: -1.685 local terms energy: -260.927975 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -55.882 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -74.603 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -786.214459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.214459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.804518 (E_RNA) where: Base-Base interactions energy: -542.749 where: short stacking energy: -222.364 Base-Backbone interact. energy: -1.267 local terms energy: -244.999674 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -68.238 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -769.082913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.082913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.027652 (E_RNA) where: Base-Base interactions energy: -557.009 where: short stacking energy: -221.529 Base-Backbone interact. energy: 0.145 local terms energy: -213.163289 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -60.268 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -741.491406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.491406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.942737 (E_RNA) where: Base-Base interactions energy: -506.760 where: short stacking energy: -197.793 Base-Backbone interact. energy: -0.423 local terms energy: -234.759873 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -56.814 flat angles C4'-P-C4' energy: -55.489 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -59.832 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -720.601807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.601807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.217786 (E_RNA) where: Base-Base interactions energy: -506.325 where: short stacking energy: -199.340 Base-Backbone interact. energy: 1.721 local terms energy: -216.613579 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -53.965 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: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -713.272245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.272245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.363672 (E_RNA) where: Base-Base interactions energy: -499.725 where: short stacking energy: -199.642 Base-Backbone interact. energy: -0.154 local terms energy: -214.484454 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -59.860 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -555.622028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.622028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.272255 (E_RNA) where: Base-Base interactions energy: -372.520 where: short stacking energy: -151.741 Base-Backbone interact. energy: -1.447 local terms energy: -192.711332 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 10.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -914.020917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.020917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.803856 (E_RNA) where: Base-Base interactions energy: -623.408 where: short stacking energy: -260.992 Base-Backbone interact. energy: -0.449 local terms energy: -290.947484 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -59.485 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -45.002 tors. eta vs tors. theta energy: -80.676 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: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -850.660078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.660078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.829593 (E_RNA) where: Base-Base interactions energy: -579.390 where: short stacking energy: -241.009 Base-Backbone interact. energy: -0.671 local terms energy: -271.768497 where: bonds (distance) C4'-P energy: -50.243 bonds (distance) P-C4' energy: -55.321 flat angles C4'-P-C4' energy: -58.745 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -74.534 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -859.345551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.345551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.213300 (E_RNA) where: Base-Base interactions energy: -595.700 where: short stacking energy: -261.080 Base-Backbone interact. energy: -0.319 local terms energy: -264.194665 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -59.102 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -77.904 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: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -814.050788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.050788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.642626 (E_RNA) where: Base-Base interactions energy: -556.691 where: short stacking energy: -225.605 Base-Backbone interact. energy: -1.787 local terms energy: -256.165311 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -53.587 flat angles C4'-P-C4' energy: -58.193 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -73.030 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -783.038689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.038689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.386548 (E_RNA) where: Base-Base interactions energy: -544.814 where: short stacking energy: -210.650 Base-Backbone interact. energy: -0.852 local terms energy: -237.720462 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -60.075 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -766.847271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.847271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.924229 (E_RNA) where: Base-Base interactions energy: -514.544 where: short stacking energy: -207.266 Base-Backbone interact. energy: 0.568 local terms energy: -253.948131 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -43.753 tors. eta vs tors. theta energy: -62.191 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -757.137298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.137298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.014206 (E_RNA) where: Base-Base interactions energy: -531.959 where: short stacking energy: -207.596 Base-Backbone interact. energy: -0.671 local terms energy: -225.749221 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -53.195 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -54.580 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -737.202873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.202873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.840271 (E_RNA) where: Base-Base interactions energy: -514.653 where: short stacking energy: -199.216 Base-Backbone interact. energy: -1.361 local terms energy: -221.826187 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -53.637 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -707.906486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.906486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.635079 (E_RNA) where: Base-Base interactions energy: -491.857 where: short stacking energy: -188.681 Base-Backbone interact. energy: -0.349 local terms energy: -216.429470 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -544.100196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.100196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.952451 (E_RNA) where: Base-Base interactions energy: -402.349 where: short stacking energy: -160.836 Base-Backbone interact. energy: 3.321 local terms energy: -152.924457 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: 7.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -901.591332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.591332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.074711 (E_RNA) where: Base-Base interactions energy: -603.718 where: short stacking energy: -249.051 Base-Backbone interact. energy: -0.728 local terms energy: -298.628368 where: bonds (distance) C4'-P energy: -57.392 bonds (distance) P-C4' energy: -55.302 flat angles C4'-P-C4' energy: -61.146 flat angles P-C4'-P energy: -46.119 tors. eta vs tors. theta energy: -78.669 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. 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: -856.044398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.044398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.085122 (E_RNA) where: Base-Base interactions energy: -595.908 where: short stacking energy: -236.652 Base-Backbone interact. energy: -1.644 local terms energy: -260.533107 where: bonds (distance) C4'-P energy: -52.216 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -55.278 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -71.538 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -847.523531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.523531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.304226 (E_RNA) where: Base-Base interactions energy: -585.487 where: short stacking energy: -258.053 Base-Backbone interact. energy: -0.521 local terms energy: -262.296594 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -55.602 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -78.014 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: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -828.525337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.525337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.209224 (E_RNA) where: Base-Base interactions energy: -570.985 where: short stacking energy: -248.518 Base-Backbone interact. energy: 0.260 local terms energy: -258.484717 where: bonds (distance) C4'-P energy: -53.348 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -74.327 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -778.558754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.558754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.364875 (E_RNA) where: Base-Base interactions energy: -536.500 where: short stacking energy: -225.127 Base-Backbone interact. energy: -1.477 local terms energy: -241.388143 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -54.470 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -60.707 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -762.854690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.854690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.673953 (E_RNA) where: Base-Base interactions energy: -525.913 where: short stacking energy: -200.895 Base-Backbone interact. energy: -1.333 local terms energy: -237.475739 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -59.728 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -756.687010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.687010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.214133 (E_RNA) where: Base-Base interactions energy: -536.925 where: short stacking energy: -204.104 Base-Backbone interact. energy: 0.374 local terms energy: -221.662173 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -54.232 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -745.354700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.354700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.978882 (E_RNA) where: Base-Base interactions energy: -509.030 where: short stacking energy: -194.904 Base-Backbone interact. energy: -0.718 local terms energy: -236.230689 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -58.727 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -687.610042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.610042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.881019 (E_RNA) where: Base-Base interactions energy: -493.156 where: short stacking energy: -202.937 Base-Backbone interact. energy: -0.618 local terms energy: -195.107690 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -51.452 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: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -550.467651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.467651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.063814 (E_RNA) where: Base-Base interactions energy: -388.473 where: short stacking energy: -154.289 Base-Backbone interact. energy: 2.919 local terms energy: -174.782442 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -31.442 Dist. restrs. and SS energy: 8.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -903.971987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.971987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.821701 (E_RNA) where: Base-Base interactions energy: -621.078 where: short stacking energy: -265.039 Base-Backbone interact. energy: 0.135 local terms energy: -283.878864 where: bonds (distance) C4'-P energy: -53.273 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -54.077 flat angles P-C4'-P energy: -43.437 tors. eta vs tors. theta energy: -80.591 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -872.246927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.246927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.755075 (E_RNA) where: Base-Base interactions energy: -624.995 where: short stacking energy: -243.750 Base-Backbone interact. energy: -1.003 local terms energy: -246.756582 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -57.340 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -68.405 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: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -854.937273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.937273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.815055 (E_RNA) where: Base-Base interactions energy: -573.219 where: short stacking energy: -252.711 Base-Backbone interact. energy: -0.266 local terms energy: -283.330443 where: bonds (distance) C4'-P energy: -52.547 bonds (distance) P-C4' energy: -57.175 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -80.822 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -794.806439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.806439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.704808 (E_RNA) where: Base-Base interactions energy: -548.559 where: short stacking energy: -235.294 Base-Backbone interact. energy: -0.827 local terms energy: -246.319002 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -58.530 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -62.878 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: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -816.765116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.765116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.787046 (E_RNA) where: Base-Base interactions energy: -574.690 where: short stacking energy: -239.836 Base-Backbone interact. energy: -1.136 local terms energy: -241.960874 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -69.959 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: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -769.755070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.755070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.393838 (E_RNA) where: Base-Base interactions energy: -545.513 where: short stacking energy: -219.620 Base-Backbone interact. energy: -0.312 local terms energy: -224.568628 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -59.679 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -768.285542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.285542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.993156 (E_RNA) where: Base-Base interactions energy: -527.471 where: short stacking energy: -208.942 Base-Backbone interact. energy: 4.667 local terms energy: -247.188532 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -62.026 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -707.855614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.855614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.884562 (E_RNA) where: Base-Base interactions energy: -487.984 where: short stacking energy: -186.835 Base-Backbone interact. energy: -0.663 local terms energy: -220.236989 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 1.029 (S_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: 329 Temperature: 1.300000 Total energy: -705.569561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.569561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.197710 (E_RNA) where: Base-Base interactions energy: -479.145 where: short stacking energy: -182.180 Base-Backbone interact. energy: -0.887 local terms energy: -226.165566 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -54.653 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -53.918 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: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -533.486808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.486808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.058382 (E_RNA) where: Base-Base interactions energy: -357.895 where: short stacking energy: -130.088 Base-Backbone interact. energy: 0.010 local terms energy: -184.173083 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 8.572 (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: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -921.564866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.564866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.890695 (E_RNA) where: Base-Base interactions energy: -628.753 where: short stacking energy: -268.992 Base-Backbone interact. energy: 1.173 local terms energy: -295.310185 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -61.553 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -82.783 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -858.480335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.480335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.515202 (E_RNA) where: Base-Base interactions energy: -595.970 where: short stacking energy: -224.314 Base-Backbone interact. energy: -0.588 local terms energy: -262.956604 where: bonds (distance) C4'-P energy: -58.929 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -67.710 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: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -824.477472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.477472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.989087 (E_RNA) where: Base-Base interactions energy: -570.885 where: short stacking energy: -226.343 Base-Backbone interact. energy: -1.752 local terms energy: -253.351786 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -62.667 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -818.100994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.100994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.423711 (E_RNA) where: Base-Base interactions energy: -558.894 where: short stacking energy: -242.026 Base-Backbone interact. energy: -0.607 local terms energy: -258.923521 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -67.612 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -792.220060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.220060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.077339 (E_RNA) where: Base-Base interactions energy: -546.513 where: short stacking energy: -226.357 Base-Backbone interact. energy: -0.804 local terms energy: -246.093704 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -65.749 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -770.695627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.695627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.959493 (E_RNA) where: Base-Base interactions energy: -532.422 where: short stacking energy: -213.196 Base-Backbone interact. energy: 0.359 local terms energy: -238.896164 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -58.888 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: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -718.271455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.271455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.220180 (E_RNA) where: Base-Base interactions energy: -482.650 where: short stacking energy: -191.045 Base-Backbone interact. energy: -1.576 local terms energy: -234.993600 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -727.274338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.274338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.068021 (E_RNA) where: Base-Base interactions energy: -499.301 where: short stacking energy: -192.433 Base-Backbone interact. energy: 1.269 local terms energy: -232.036127 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -48.330 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 2.794 (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: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -694.363612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.363612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.225272 (E_RNA) where: Base-Base interactions energy: -488.672 where: short stacking energy: -174.383 Base-Backbone interact. energy: -0.694 local terms energy: -205.859706 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -540.827096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.827096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.531413 (E_RNA) where: Base-Base interactions energy: -384.241 where: short stacking energy: -149.728 Base-Backbone interact. energy: -0.697 local terms energy: -163.593519 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -40.926 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: 7.704 (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: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -909.148146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.148146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.067669 (E_RNA) where: Base-Base interactions energy: -624.496 where: short stacking energy: -260.958 Base-Backbone interact. energy: -0.255 local terms energy: -286.316593 where: bonds (distance) C4'-P energy: -54.193 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -59.216 flat angles P-C4'-P energy: -41.674 tors. eta vs tors. theta energy: -82.055 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: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -863.675981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.675981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.508834 (E_RNA) where: Base-Base interactions energy: -607.588 where: short stacking energy: -243.193 Base-Backbone interact. energy: -0.866 local terms energy: -256.054058 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -72.878 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: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -840.867263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.867263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.539275 (E_RNA) where: Base-Base interactions energy: -578.255 where: short stacking energy: -237.695 Base-Backbone interact. energy: -1.004 local terms energy: -263.280349 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -66.876 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -846.154278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.154278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.862110 (E_RNA) where: Base-Base interactions energy: -569.479 where: short stacking energy: -245.057 Base-Backbone interact. energy: -0.863 local terms energy: -277.519899 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -43.969 tors. eta vs tors. theta energy: -76.216 Dist. restrs. and SS energy: 1.708 (S_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: 331 Temperature: 1.100000 Total energy: -811.411783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.411783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.270498 (E_RNA) where: Base-Base interactions energy: -552.196 where: short stacking energy: -233.902 Base-Backbone interact. energy: -0.452 local terms energy: -259.739904 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -72.948 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -808.525884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.525884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.523726 (E_RNA) where: Base-Base interactions energy: -559.804 where: short stacking energy: -231.852 Base-Backbone interact. energy: 1.053 local terms energy: -250.772704 where: bonds (distance) C4'-P energy: -50.716 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -72.020 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -741.425420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.425420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.274255 (E_RNA) where: Base-Base interactions energy: -513.927 where: short stacking energy: -209.621 Base-Backbone interact. energy: -0.835 local terms energy: -228.511401 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -58.376 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -720.776345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.776345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.311616 (E_RNA) where: Base-Base interactions energy: -504.481 where: short stacking energy: -196.709 Base-Backbone interact. energy: -0.273 local terms energy: -216.557788 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -58.508 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: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -730.037508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.037508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.874312 (E_RNA) where: Base-Base interactions energy: -490.371 where: short stacking energy: -197.058 Base-Backbone interact. energy: -1.198 local terms energy: -239.305280 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -58.229 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -568.574224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.574224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.620328 (E_RNA) where: Base-Base interactions energy: -409.025 where: short stacking energy: -150.600 Base-Backbone interact. energy: 5.942 local terms energy: -171.537588 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -907.662991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.662991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.314416 (E_RNA) where: Base-Base interactions energy: -627.545 where: short stacking energy: -263.357 Base-Backbone interact. energy: -3.090 local terms energy: -278.678744 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -58.985 flat angles P-C4'-P energy: -46.964 tors. eta vs tors. theta energy: -81.059 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -881.597459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.597459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.075685 (E_RNA) where: Base-Base interactions energy: -608.624 where: short stacking energy: -242.789 Base-Backbone interact. energy: -0.379 local terms energy: -273.072404 where: bonds (distance) C4'-P energy: -54.441 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -60.583 flat angles P-C4'-P energy: -44.452 tors. eta vs tors. theta energy: -70.121 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -843.537957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.537957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.483654 (E_RNA) where: Base-Base interactions energy: -568.219 where: short stacking energy: -234.626 Base-Backbone interact. energy: -2.072 local terms energy: -275.192743 where: bonds (distance) C4'-P energy: -49.138 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -72.205 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -821.989775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.989775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.241113 (E_RNA) where: Base-Base interactions energy: -569.771 where: short stacking energy: -223.036 Base-Backbone interact. energy: -0.671 local terms energy: -251.799869 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -55.005 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -67.593 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -788.517853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.517853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.250364 (E_RNA) where: Base-Base interactions energy: -549.576 where: short stacking energy: -216.234 Base-Backbone interact. energy: -1.212 local terms energy: -238.462361 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -65.195 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -791.433570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.433570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.556401 (E_RNA) where: Base-Base interactions energy: -545.378 where: short stacking energy: -222.629 Base-Backbone interact. energy: -0.822 local terms energy: -246.356229 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -53.809 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -62.373 Dist. restrs. and SS energy: 1.123 (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: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -778.114240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.114240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.938899 (E_RNA) where: Base-Base interactions energy: -544.454 where: short stacking energy: -237.225 Base-Backbone interact. energy: -0.207 local terms energy: -234.278259 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -70.231 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -720.935961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.935961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.046008 (E_RNA) where: Base-Base interactions energy: -489.569 where: short stacking energy: -205.624 Base-Backbone interact. energy: -0.414 local terms energy: -232.063224 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -52.177 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -57.536 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -708.761470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.761470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.861708 (E_RNA) where: Base-Base interactions energy: -491.587 where: short stacking energy: -191.001 Base-Backbone interact. energy: -0.254 local terms energy: -218.020770 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -575.807139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.807139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.572942 (E_RNA) where: Base-Base interactions energy: -393.782 where: short stacking energy: -161.504 Base-Backbone interact. energy: -0.253 local terms energy: -188.537937 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 6.766 (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: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -907.784575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.784575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.439071 (E_RNA) where: Base-Base interactions energy: -641.343 where: short stacking energy: -269.509 Base-Backbone interact. energy: 0.322 local terms energy: -268.418579 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -63.769 flat angles P-C4'-P energy: -41.208 tors. eta vs tors. theta energy: -82.469 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -895.221892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.221892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.650664 (E_RNA) where: Base-Base interactions energy: -618.042 where: short stacking energy: -247.819 Base-Backbone interact. energy: -0.497 local terms energy: -277.111972 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -46.541 tors. eta vs tors. theta energy: -75.920 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -828.950405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.950405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.946216 (E_RNA) where: Base-Base interactions energy: -562.291 where: short stacking energy: -228.386 Base-Backbone interact. energy: -0.699 local terms energy: -266.956486 where: bonds (distance) C4'-P energy: -58.082 bonds (distance) P-C4' energy: -52.490 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -67.960 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -828.129857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.129857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.395955 (E_RNA) where: Base-Base interactions energy: -577.638 where: short stacking energy: -252.751 Base-Backbone interact. energy: -1.033 local terms energy: -249.724734 where: bonds (distance) C4'-P energy: -54.160 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -74.925 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: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -827.330672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.330672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.829243 (E_RNA) where: Base-Base interactions energy: -581.164 where: short stacking energy: -232.844 Base-Backbone interact. energy: -0.230 local terms energy: -247.435459 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -57.191 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -67.578 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -769.156823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.156823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.141612 (E_RNA) where: Base-Base interactions energy: -537.995 where: short stacking energy: -213.087 Base-Backbone interact. energy: -0.083 local terms energy: -232.064183 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -63.285 Dist. restrs. and SS energy: 0.985 (S_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: 333 Temperature: 1.200000 Total energy: -777.701313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.701313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.602306 (E_RNA) where: Base-Base interactions energy: -540.108 where: short stacking energy: -205.217 Base-Backbone interact. energy: -1.252 local terms energy: -237.241980 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -57.899 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: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -723.472478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.472478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.459208 (E_RNA) where: Base-Base interactions energy: -513.988 where: short stacking energy: -208.731 Base-Backbone interact. energy: -1.413 local terms energy: -209.058294 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -57.687 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -695.765924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.765924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.808621 (E_RNA) where: Base-Base interactions energy: -476.656 where: short stacking energy: -189.207 Base-Backbone interact. energy: -1.025 local terms energy: -219.126942 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -54.356 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -566.943212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.943212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.780333 (E_RNA) where: Base-Base interactions energy: -394.765 where: short stacking energy: -153.742 Base-Backbone interact. energy: -1.439 local terms energy: -177.439248 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.862 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -912.488895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.488895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.151206 (E_RNA) where: Base-Base interactions energy: -627.018 where: short stacking energy: -257.273 Base-Backbone interact. energy: -1.446 local terms energy: -285.687164 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -56.980 flat angles C4'-P-C4' energy: -61.953 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -75.100 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -894.634298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.634298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.265855 (E_RNA) where: Base-Base interactions energy: -617.105 where: short stacking energy: -255.710 Base-Backbone interact. energy: -0.963 local terms energy: -279.198210 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -53.156 flat angles P-C4'-P energy: -43.738 tors. eta vs tors. theta energy: -78.294 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -829.408739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.408739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.025120 (E_RNA) where: Base-Base interactions energy: -578.719 where: short stacking energy: -244.382 Base-Backbone interact. energy: -0.365 local terms energy: -250.941049 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -72.815 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: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -825.975944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.975944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.740748 (E_RNA) where: Base-Base interactions energy: -568.058 where: short stacking energy: -218.488 Base-Backbone interact. energy: -0.799 local terms energy: -257.883863 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -55.587 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -64.508 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: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -799.417881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.417881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.082093 (E_RNA) where: Base-Base interactions energy: -552.836 where: short stacking energy: -221.784 Base-Backbone interact. energy: 0.462 local terms energy: -248.707689 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -68.879 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: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -790.460191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.460191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.980735 (E_RNA) where: Base-Base interactions energy: -536.767 where: short stacking energy: -218.269 Base-Backbone interact. energy: -0.103 local terms energy: -254.110282 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -57.241 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -65.627 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -756.927470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.927470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.655070 (E_RNA) where: Base-Base interactions energy: -521.961 where: short stacking energy: -208.335 Base-Backbone interact. energy: -0.600 local terms energy: -235.094664 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -56.620 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: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -703.372559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.372559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.718777 (E_RNA) where: Base-Base interactions energy: -494.815 where: short stacking energy: -201.845 Base-Backbone interact. energy: -0.107 local terms energy: -210.797029 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -62.929 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -723.521393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.521393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.156874 (E_RNA) where: Base-Base interactions energy: -501.987 where: short stacking energy: -197.970 Base-Backbone interact. energy: 1.107 local terms energy: -223.277579 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -578.398316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.398316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.151337 (E_RNA) where: Base-Base interactions energy: -384.826 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.996 local terms energy: -202.328586 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 9.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -898.962310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.962310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.914283 (E_RNA) where: Base-Base interactions energy: -640.759 where: short stacking energy: -258.157 Base-Backbone interact. energy: -0.635 local terms energy: -259.520311 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -72.579 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: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -889.126674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.126674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.991000 (E_RNA) where: Base-Base interactions energy: -608.026 where: short stacking energy: -262.234 Base-Backbone interact. energy: -1.038 local terms energy: -281.926563 where: bonds (distance) C4'-P energy: -54.699 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -41.405 tors. eta vs tors. theta energy: -81.933 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -854.077754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.077754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.036305 (E_RNA) where: Base-Base interactions energy: -583.473 where: short stacking energy: -242.543 Base-Backbone interact. energy: -0.121 local terms energy: -271.442379 where: bonds (distance) C4'-P energy: -52.871 bonds (distance) P-C4' energy: -51.900 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -75.237 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: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -816.951697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.951697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.055007 (E_RNA) where: Base-Base interactions energy: -563.991 where: short stacking energy: -228.832 Base-Backbone interact. energy: -0.320 local terms energy: -253.743988 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -54.959 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -72.205 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: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -785.093379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.093379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.455428 (E_RNA) where: Base-Base interactions energy: -544.904 where: short stacking energy: -214.453 Base-Backbone interact. energy: 0.083 local terms energy: -241.634434 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -44.984 tors. eta vs tors. theta energy: -56.826 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -782.712557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.712557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.892061 (E_RNA) where: Base-Base interactions energy: -548.735 where: short stacking energy: -214.648 Base-Backbone interact. energy: -1.776 local terms energy: -233.381141 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -61.277 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: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -748.339350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.339350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.728281 (E_RNA) where: Base-Base interactions energy: -517.454 where: short stacking energy: -205.138 Base-Backbone interact. energy: 2.905 local terms energy: -235.916778 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -65.820 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -720.383694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.383694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.186278 (E_RNA) where: Base-Base interactions energy: -503.928 where: short stacking energy: -204.243 Base-Backbone interact. energy: 0.973 local terms energy: -218.230914 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -53.402 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -682.952087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.952087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.001015 (E_RNA) where: Base-Base interactions energy: -482.633 where: short stacking energy: -180.908 Base-Backbone interact. energy: -0.717 local terms energy: -201.243470 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -584.398294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.398294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.583618 (E_RNA) where: Base-Base interactions energy: -389.065 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.198 local terms energy: -206.137039 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 10.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -894.669850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.669850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.469820 (E_RNA) where: Base-Base interactions energy: -615.616 where: short stacking energy: -259.455 Base-Backbone interact. energy: -0.068 local terms energy: -281.785771 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -56.157 flat angles C4'-P-C4' energy: -57.868 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -79.297 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -891.148468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.148468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.834667 (E_RNA) where: Base-Base interactions energy: -629.593 where: short stacking energy: -248.455 Base-Backbone interact. energy: -0.446 local terms energy: -262.795003 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -57.556 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -76.760 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -854.278523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.278523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.109849 (E_RNA) where: Base-Base interactions energy: -594.235 where: short stacking energy: -247.656 Base-Backbone interact. energy: -0.047 local terms energy: -260.827588 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -52.704 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -75.227 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -827.233060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.233060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.967196 (E_RNA) where: Base-Base interactions energy: -583.031 where: short stacking energy: -240.895 Base-Backbone interact. energy: -0.222 local terms energy: -244.713666 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -52.415 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -69.890 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -802.639322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.639322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.654389 (E_RNA) where: Base-Base interactions energy: -563.422 where: short stacking energy: -222.770 Base-Backbone interact. energy: 0.052 local terms energy: -240.283970 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -70.341 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -755.906896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.906896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.607566 (E_RNA) where: Base-Base interactions energy: -535.726 where: short stacking energy: -214.101 Base-Backbone interact. energy: -0.565 local terms energy: -220.316671 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -56.193 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: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -758.932522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.932522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.585551 (E_RNA) where: Base-Base interactions energy: -532.900 where: short stacking energy: -237.162 Base-Backbone interact. energy: -0.533 local terms energy: -226.153061 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -64.501 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: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -745.603506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.603506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.188651 (E_RNA) where: Base-Base interactions energy: -525.113 where: short stacking energy: -212.733 Base-Backbone interact. energy: -0.142 local terms energy: -220.933892 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -62.321 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: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -695.047886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.047886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.433939 (E_RNA) where: Base-Base interactions energy: -473.697 where: short stacking energy: -196.075 Base-Backbone interact. energy: -0.902 local terms energy: -221.834610 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -60.567 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -572.224854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.224854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.291075 (E_RNA) where: Base-Base interactions energy: -380.812 where: short stacking energy: -145.808 Base-Backbone interact. energy: -0.895 local terms energy: -202.489784 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 11.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -891.012457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.012457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.679394 (E_RNA) where: Base-Base interactions energy: -601.461 where: short stacking energy: -261.499 Base-Backbone interact. energy: -1.926 local terms energy: -290.292247 where: bonds (distance) C4'-P energy: -59.619 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -42.448 tors. eta vs tors. theta energy: -74.786 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: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -908.780697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.780697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.593131 (E_RNA) where: Base-Base interactions energy: -639.300 where: short stacking energy: -251.404 Base-Backbone interact. energy: -0.196 local terms energy: -270.096832 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -56.576 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -80.026 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: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -855.748572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.748572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.131129 (E_RNA) where: Base-Base interactions energy: -589.722 where: short stacking energy: -255.105 Base-Backbone interact. energy: -0.038 local terms energy: -267.371033 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -54.655 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -77.942 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: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -847.396880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.396880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.079975 (E_RNA) where: Base-Base interactions energy: -595.808 where: short stacking energy: -241.042 Base-Backbone interact. energy: -0.200 local terms energy: -253.072294 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -58.420 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -76.699 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -823.407164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.407164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.048758 (E_RNA) where: Base-Base interactions energy: -559.005 where: short stacking energy: -222.599 Base-Backbone interact. energy: 0.543 local terms energy: -265.586810 where: bonds (distance) C4'-P energy: -52.543 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -69.990 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -777.712850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.712850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.545464 (E_RNA) where: Base-Base interactions energy: -551.114 where: short stacking energy: -213.285 Base-Backbone interact. energy: -0.333 local terms energy: -227.098059 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -70.471 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: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -777.356777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.356777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.714464 (E_RNA) where: Base-Base interactions energy: -556.736 where: short stacking energy: -235.100 Base-Backbone interact. energy: 0.372 local terms energy: -222.350479 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -64.378 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -725.079070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.079070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.014931 (E_RNA) where: Base-Base interactions energy: -508.162 where: short stacking energy: -211.738 Base-Backbone interact. energy: -0.363 local terms energy: -219.489999 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -61.162 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -675.289739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.289739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.945611 (E_RNA) where: Base-Base interactions energy: -467.239 where: short stacking energy: -180.988 Base-Backbone interact. energy: -1.825 local terms energy: -207.881858 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 1.656 (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: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -585.760072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.760072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.679001 (E_RNA) where: Base-Base interactions energy: -413.777 where: short stacking energy: -149.762 Base-Backbone interact. energy: -0.217 local terms energy: -184.528641 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 11.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -900.294691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.294691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.959964 (E_RNA) where: Base-Base interactions energy: -631.929 where: short stacking energy: -240.443 Base-Backbone interact. energy: -0.596 local terms energy: -269.009857 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -58.061 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -73.549 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -878.046514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.046514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.633788 (E_RNA) where: Base-Base interactions energy: -611.662 where: short stacking energy: -236.991 Base-Backbone interact. energy: 0.221 local terms energy: -267.193035 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -55.606 flat angles P-C4'-P energy: -41.805 tors. eta vs tors. theta energy: -76.081 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: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -857.281574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.281574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.650197 (E_RNA) where: Base-Base interactions energy: -598.284 where: short stacking energy: -239.158 Base-Backbone interact. energy: -0.238 local terms energy: -259.128068 where: bonds (distance) C4'-P energy: -56.200 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -71.077 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -836.859523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.859523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.393298 (E_RNA) where: Base-Base interactions energy: -580.398 where: short stacking energy: -246.203 Base-Backbone interact. energy: -0.151 local terms energy: -257.843889 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -42.992 tors. eta vs tors. theta energy: -71.389 Dist. restrs. and SS energy: 1.534 (S_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: 338 Temperature: 1.100000 Total energy: -805.535743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.535743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.141021 (E_RNA) where: Base-Base interactions energy: -544.701 where: short stacking energy: -223.435 Base-Backbone interact. energy: -0.517 local terms energy: -260.922744 where: bonds (distance) C4'-P energy: -51.836 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -69.944 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -769.557760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.557760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.038500 (E_RNA) where: Base-Base interactions energy: -533.952 where: short stacking energy: -208.140 Base-Backbone interact. energy: -0.162 local terms energy: -235.924186 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -61.634 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: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -763.280644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.280644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.308852 (E_RNA) where: Base-Base interactions energy: -511.296 where: short stacking energy: -210.133 Base-Backbone interact. energy: -0.380 local terms energy: -252.632294 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -70.972 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -729.243750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.243750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.164314 (E_RNA) where: Base-Base interactions energy: -501.588 where: short stacking energy: -200.155 Base-Backbone interact. energy: 0.640 local terms energy: -229.216583 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -677.711130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.711130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.500587 (E_RNA) where: Base-Base interactions energy: -472.496 where: short stacking energy: -181.111 Base-Backbone interact. energy: -1.276 local terms energy: -204.728963 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -600.945077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.945077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.117703 (E_RNA) where: Base-Base interactions energy: -409.172 where: short stacking energy: -143.646 Base-Backbone interact. energy: 0.136 local terms energy: -196.081875 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -903.707525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.707525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.301302 (E_RNA) where: Base-Base interactions energy: -623.307 where: short stacking energy: -248.481 Base-Backbone interact. energy: -0.348 local terms energy: -280.646319 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -59.058 flat angles P-C4'-P energy: -44.965 tors. eta vs tors. theta energy: -77.899 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: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -847.515175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.515175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.916662 (E_RNA) where: Base-Base interactions energy: -577.957 where: short stacking energy: -228.394 Base-Backbone interact. energy: -1.146 local terms energy: -268.863953 where: bonds (distance) C4'-P energy: -52.480 bonds (distance) P-C4' energy: -56.088 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -70.249 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -862.736119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.736119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.822245 (E_RNA) where: Base-Base interactions energy: -586.384 where: short stacking energy: -249.952 Base-Backbone interact. energy: -0.887 local terms energy: -276.551535 where: bonds (distance) C4'-P energy: -53.527 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -59.439 flat angles P-C4'-P energy: -40.361 tors. eta vs tors. theta energy: -74.859 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -833.229558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.229558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.190576 (E_RNA) where: Base-Base interactions energy: -579.200 where: short stacking energy: -244.205 Base-Backbone interact. energy: -1.776 local terms energy: -254.537795 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -56.605 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -41.748 tors. eta vs tors. theta energy: -76.950 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -814.157102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.157102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.276163 (E_RNA) where: Base-Base interactions energy: -559.970 where: short stacking energy: -222.789 Base-Backbone interact. energy: -1.465 local terms energy: -253.841385 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -57.416 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -66.060 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -750.422422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.422422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.758836 (E_RNA) where: Base-Base interactions energy: -513.617 where: short stacking energy: -204.269 Base-Backbone interact. energy: -0.143 local terms energy: -238.998711 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -60.617 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -752.546626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.546626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.666384 (E_RNA) where: Base-Base interactions energy: -528.732 where: short stacking energy: -213.325 Base-Backbone interact. energy: 7.591 local terms energy: -235.526227 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -56.400 flat angles C4'-P-C4' energy: -47.325 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -63.715 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -732.472047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.472047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.711949 (E_RNA) where: Base-Base interactions energy: -505.546 where: short stacking energy: -215.204 Base-Backbone interact. energy: -0.872 local terms energy: -227.293640 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -55.902 Dist. restrs. and SS energy: 1.240 (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: 339 Temperature: 1.300000 Total energy: -697.304317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.304317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.216943 (E_RNA) where: Base-Base interactions energy: -510.182 where: short stacking energy: -199.484 Base-Backbone interact. energy: -0.908 local terms energy: -187.127769 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -559.029007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.029007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.851208 (E_RNA) where: Base-Base interactions energy: -387.408 where: short stacking energy: -135.353 Base-Backbone interact. energy: 2.717 local terms energy: -180.389316 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -25.531 Dist. restrs. and SS energy: 5.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -887.123835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.123835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.629677 (E_RNA) where: Base-Base interactions energy: -610.329 where: short stacking energy: -247.872 Base-Backbone interact. energy: -0.786 local terms energy: -276.514994 where: bonds (distance) C4'-P energy: -51.089 bonds (distance) P-C4' energy: -58.257 flat angles C4'-P-C4' energy: -61.229 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -70.643 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: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -899.132609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.132609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.827617 (E_RNA) where: Base-Base interactions energy: -617.045 where: short stacking energy: -249.993 Base-Backbone interact. energy: -1.359 local terms energy: -281.423453 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -55.203 flat angles C4'-P-C4' energy: -54.777 flat angles P-C4'-P energy: -45.734 tors. eta vs tors. theta energy: -76.628 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: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -873.430785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.430785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.802741 (E_RNA) where: Base-Base interactions energy: -621.507 where: short stacking energy: -257.473 Base-Backbone interact. energy: -0.702 local terms energy: -251.592904 where: bonds (distance) C4'-P energy: -50.359 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -77.144 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -827.174345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.174345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.956002 (E_RNA) where: Base-Base interactions energy: -573.926 where: short stacking energy: -235.566 Base-Backbone interact. energy: -0.290 local terms energy: -253.739953 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -70.383 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: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -791.340951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.340951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.950159 (E_RNA) where: Base-Base interactions energy: -546.072 where: short stacking energy: -224.900 Base-Backbone interact. energy: -0.518 local terms energy: -245.360225 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -62.177 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: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -753.685765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.685765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.810088 (E_RNA) where: Base-Base interactions energy: -514.131 where: short stacking energy: -205.614 Base-Backbone interact. energy: -0.838 local terms energy: -239.841350 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -60.027 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -70.514 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -779.073916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.073916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.558131 (E_RNA) where: Base-Base interactions energy: -547.828 where: short stacking energy: -225.896 Base-Backbone interact. energy: -0.229 local terms energy: -232.501039 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -51.235 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -63.169 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -760.313930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.313930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.119203 (E_RNA) where: Base-Base interactions energy: -533.906 where: short stacking energy: -210.562 Base-Backbone interact. energy: -0.273 local terms energy: -226.939888 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -58.230 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -701.523244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.523244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.221678 (E_RNA) where: Base-Base interactions energy: -489.183 where: short stacking energy: -190.880 Base-Backbone interact. energy: -0.046 local terms energy: -213.992397 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -51.240 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -566.596306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.596306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.790556 (E_RNA) where: Base-Base interactions energy: -402.081 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.331 local terms energy: -172.378345 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 8.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -885.006961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.006961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.760382 (E_RNA) where: Base-Base interactions energy: -612.921 where: short stacking energy: -243.206 Base-Backbone interact. energy: -1.803 local terms energy: -271.036198 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -61.567 flat angles P-C4'-P energy: -42.820 tors. eta vs tors. theta energy: -68.557 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: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -892.311972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.311972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.789135 (E_RNA) where: Base-Base interactions energy: -613.890 where: short stacking energy: -251.239 Base-Backbone interact. energy: -0.016 local terms energy: -278.883176 where: bonds (distance) C4'-P energy: -51.200 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -44.147 tors. eta vs tors. theta energy: -74.499 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: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -850.213192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.213192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.594575 (E_RNA) where: Base-Base interactions energy: -588.739 where: short stacking energy: -245.036 Base-Backbone interact. energy: -0.392 local terms energy: -261.463040 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -60.049 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -74.087 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -833.385110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.385110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.389433 (E_RNA) where: Base-Base interactions energy: -561.641 where: short stacking energy: -233.065 Base-Backbone interact. energy: -0.201 local terms energy: -272.546631 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -63.905 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -68.691 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -799.422530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.422530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.489709 (E_RNA) where: Base-Base interactions energy: -533.520 where: short stacking energy: -220.864 Base-Backbone interact. energy: -0.731 local terms energy: -267.238230 where: bonds (distance) C4'-P energy: -53.351 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -71.195 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: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -756.600465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.600465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.962052 (E_RNA) where: Base-Base interactions energy: -534.638 where: short stacking energy: -199.193 Base-Backbone interact. energy: 0.345 local terms energy: -223.530097 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -58.870 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -753.570950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.570950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.386477 (E_RNA) where: Base-Base interactions energy: -508.461 where: short stacking energy: -202.183 Base-Backbone interact. energy: -0.713 local terms energy: -245.212534 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -61.685 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -717.149833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.149833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.783870 (E_RNA) where: Base-Base interactions energy: -489.496 where: short stacking energy: -198.919 Base-Backbone interact. energy: -0.485 local terms energy: -227.802463 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -55.901 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -54.303 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -703.814022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.814022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.732049 (E_RNA) where: Base-Base interactions energy: -499.701 where: short stacking energy: -205.515 Base-Backbone interact. energy: -1.301 local terms energy: -205.338453 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -55.048 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -577.742511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.742511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.577341 (E_RNA) where: Base-Base interactions energy: -376.379 where: short stacking energy: -150.610 Base-Backbone interact. energy: 0.639 local terms energy: -210.837424 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 8.835 (S_DIST_RNA) chem. 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: -902.963377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.963377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.208982 (E_RNA) where: Base-Base interactions energy: -632.978 where: short stacking energy: -250.813 Base-Backbone interact. energy: -1.216 local terms energy: -270.409922 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -62.067 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -70.506 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -869.597477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.597477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.132824 (E_RNA) where: Base-Base interactions energy: -598.794 where: short stacking energy: -235.833 Base-Backbone interact. energy: -0.848 local terms energy: -270.490306 where: bonds (distance) C4'-P energy: -52.768 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -44.959 tors. eta vs tors. theta energy: -67.735 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: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -853.037382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.037382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.808097 (E_RNA) where: Base-Base interactions energy: -595.082 where: short stacking energy: -258.538 Base-Backbone interact. energy: -0.804 local terms energy: -257.921589 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -68.929 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: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -838.509328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.509328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.058383 (E_RNA) where: Base-Base interactions energy: -571.300 where: short stacking energy: -244.307 Base-Backbone interact. energy: -0.126 local terms energy: -268.631608 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -54.802 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -79.414 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: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -803.569911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.569911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.467342 (E_RNA) where: Base-Base interactions energy: -559.814 where: short stacking energy: -226.902 Base-Backbone interact. energy: -0.691 local terms energy: -244.141481 where: bonds (distance) C4'-P energy: -52.910 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -64.694 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -766.427648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.427648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.558395 (E_RNA) where: Base-Base interactions energy: -532.432 where: short stacking energy: -219.666 Base-Backbone interact. energy: -0.336 local terms energy: -234.790307 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -61.384 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: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -731.041720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.041720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.736709 (E_RNA) where: Base-Base interactions energy: -520.648 where: short stacking energy: -223.719 Base-Backbone interact. energy: -0.619 local terms energy: -210.713779 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -63.172 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -723.868221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.868221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.417728 (E_RNA) where: Base-Base interactions energy: -507.230 where: short stacking energy: -197.600 Base-Backbone interact. energy: -1.493 local terms energy: -215.694543 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -734.060931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.060931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.317228 (E_RNA) where: Base-Base interactions energy: -512.185 where: short stacking energy: -201.112 Base-Backbone interact. energy: -0.918 local terms energy: -222.214174 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -584.281012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.281012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.061934 (E_RNA) where: Base-Base interactions energy: -405.720 where: short stacking energy: -158.339 Base-Backbone interact. energy: -1.960 local terms energy: -189.078485 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: 11.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -906.403946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.403946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.050773 (E_RNA) where: Base-Base interactions energy: -625.473 where: short stacking energy: -249.939 Base-Backbone interact. energy: -0.730 local terms energy: -280.847853 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -59.675 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -72.205 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -862.555850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.555850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.329496 (E_RNA) where: Base-Base interactions energy: -602.605 where: short stacking energy: -238.683 Base-Backbone interact. energy: 0.483 local terms energy: -261.208020 where: bonds (distance) C4'-P energy: -47.735 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -42.444 tors. eta vs tors. theta energy: -67.882 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: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -860.283658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.283658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.832973 (E_RNA) where: Base-Base interactions energy: -597.713 where: short stacking energy: -238.319 Base-Backbone interact. energy: -0.223 local terms energy: -263.897736 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -74.392 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: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -814.173253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.173253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.171583 (E_RNA) where: Base-Base interactions energy: -566.211 where: short stacking energy: -225.135 Base-Backbone interact. energy: -1.370 local terms energy: -247.591037 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -67.053 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -792.090733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.090733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.602843 (E_RNA) where: Base-Base interactions energy: -536.224 where: short stacking energy: -213.987 Base-Backbone interact. energy: -1.154 local terms energy: -256.224999 where: bonds (distance) C4'-P energy: -51.220 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -43.544 tors. eta vs tors. theta energy: -62.509 Dist. restrs. and SS energy: 1.512 (S_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: -758.350072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.350072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.561997 (E_RNA) where: Base-Base interactions energy: -523.967 where: short stacking energy: -209.641 Base-Backbone interact. energy: 0.058 local terms energy: -236.831165 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -66.452 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -732.016434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.016434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.818127 (E_RNA) where: Base-Base interactions energy: -502.308 where: short stacking energy: -196.364 Base-Backbone interact. energy: 0.296 local terms energy: -230.806694 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -42.011 tors. eta vs tors. theta energy: -53.448 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: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -762.226260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.226260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.245119 (E_RNA) where: Base-Base interactions energy: -547.509 where: short stacking energy: -211.854 Base-Backbone interact. energy: -1.060 local terms energy: -214.676119 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -59.227 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: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -695.470682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.470682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.221423 (E_RNA) where: Base-Base interactions energy: -465.982 where: short stacking energy: -182.767 Base-Backbone interact. energy: -0.693 local terms energy: -229.546240 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -50.345 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -52.657 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: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -595.338994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.338994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.077463 (E_RNA) where: Base-Base interactions energy: -415.234 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.604 local terms energy: -186.239651 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -903.928528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.928528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.338800 (E_RNA) where: Base-Base interactions energy: -624.047 where: short stacking energy: -256.795 Base-Backbone interact. energy: -1.918 local terms energy: -279.374056 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -45.959 tors. eta vs tors. theta energy: -74.768 Dist. restrs. and SS energy: 1.410 (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: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -842.458509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.458509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.472529 (E_RNA) where: Base-Base interactions energy: -592.274 where: short stacking energy: -239.515 Base-Backbone interact. energy: -0.369 local terms energy: -250.828669 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -64.232 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -854.579292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.579292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.901089 (E_RNA) where: Base-Base interactions energy: -590.414 where: short stacking energy: -249.446 Base-Backbone interact. energy: -0.419 local terms energy: -265.068365 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -53.334 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -43.582 tors. eta vs tors. theta energy: -76.483 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -816.214299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.214299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.286590 (E_RNA) where: Base-Base interactions energy: -571.180 where: short stacking energy: -227.985 Base-Backbone interact. energy: -0.866 local terms energy: -245.240991 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -65.916 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -779.892475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.892475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.118377 (E_RNA) where: Base-Base interactions energy: -537.461 where: short stacking energy: -220.531 Base-Backbone interact. energy: -1.125 local terms energy: -241.532673 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -62.505 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -770.328483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.328483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.974340 (E_RNA) where: Base-Base interactions energy: -539.403 where: short stacking energy: -230.524 Base-Backbone interact. energy: -1.335 local terms energy: -230.236223 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -61.577 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: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -790.439301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.439301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.874820 (E_RNA) where: Base-Base interactions energy: -549.425 where: short stacking energy: -231.239 Base-Backbone interact. energy: -0.874 local terms energy: -242.575446 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -55.177 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -63.613 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -709.934403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.934403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.764885 (E_RNA) where: Base-Base interactions energy: -496.111 where: short stacking energy: -188.199 Base-Backbone interact. energy: -0.875 local terms energy: -213.779115 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -56.533 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -686.291373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.291373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.251255 (E_RNA) where: Base-Base interactions energy: -487.456 where: short stacking energy: -191.438 Base-Backbone interact. energy: -0.353 local terms energy: -199.442276 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -50.214 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: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -647.783007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.783007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.765292 (E_RNA) where: Base-Base interactions energy: -445.812 where: short stacking energy: -175.894 Base-Backbone interact. energy: -0.334 local terms energy: -206.619725 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 4.982 (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: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -904.023718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.023718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.642479 (E_RNA) where: Base-Base interactions energy: -631.334 where: short stacking energy: -252.972 Base-Backbone interact. energy: -1.973 local terms energy: -272.335176 where: bonds (distance) C4'-P energy: -56.255 bonds (distance) P-C4' energy: -61.524 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -70.931 Dist. restrs. and SS energy: 1.619 (S_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: 345 Temperature: 0.950000 Total energy: -856.658675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.658675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.029524 (E_RNA) where: Base-Base interactions energy: -603.179 where: short stacking energy: -254.258 Base-Backbone interact. energy: -1.429 local terms energy: -252.422109 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -73.329 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: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -843.154013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.154013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.610530 (E_RNA) where: Base-Base interactions energy: -594.085 where: short stacking energy: -230.775 Base-Backbone interact. energy: -1.746 local terms energy: -247.779299 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -60.781 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -58.497 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: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -813.388809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.388809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.126904 (E_RNA) where: Base-Base interactions energy: -571.465 where: short stacking energy: -219.525 Base-Backbone interact. energy: -1.151 local terms energy: -241.511195 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -59.330 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -776.105509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.105509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.069049 (E_RNA) where: Base-Base interactions energy: -526.095 where: short stacking energy: -208.753 Base-Backbone interact. energy: -0.404 local terms energy: -251.569598 where: bonds (distance) C4'-P energy: -51.346 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -39.525 tors. eta vs tors. theta energy: -61.658 Dist. restrs. and SS energy: 1.964 (S_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: 345 Temperature: 1.150000 Total energy: -762.988681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.988681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.271827 (E_RNA) where: Base-Base interactions energy: -529.667 where: short stacking energy: -204.603 Base-Backbone interact. energy: -1.498 local terms energy: -233.107546 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -60.898 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -739.313939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.313939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.119560 (E_RNA) where: Base-Base interactions energy: -529.974 where: short stacking energy: -206.177 Base-Backbone interact. energy: 2.313 local terms energy: -212.457988 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -54.221 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -703.224840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.224840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.464656 (E_RNA) where: Base-Base interactions energy: -488.523 where: short stacking energy: -202.932 Base-Backbone interact. energy: 1.546 local terms energy: -217.488198 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -53.289 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -59.815 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -687.816703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.816703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.688186 (E_RNA) where: Base-Base interactions energy: -478.906 where: short stacking energy: -192.394 Base-Backbone interact. energy: 0.218 local terms energy: -211.000156 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -604.246807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.246807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.221592 (E_RNA) where: Base-Base interactions energy: -427.227 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.072 local terms energy: -188.922696 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -47.677 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 11.975 (S_DIST_RNA) chem. 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: -903.129833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.129833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.947309 (E_RNA) where: Base-Base interactions energy: -621.799 where: short stacking energy: -256.619 Base-Backbone interact. energy: -0.131 local terms energy: -283.017308 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -56.759 flat angles C4'-P-C4' energy: -60.349 flat angles P-C4'-P energy: -45.173 tors. eta vs tors. theta energy: -71.629 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -864.910461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.910461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.259294 (E_RNA) where: Base-Base interactions energy: -596.310 where: short stacking energy: -240.416 Base-Backbone interact. energy: -1.686 local terms energy: -267.262671 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -57.157 flat angles C4'-P-C4' energy: -57.233 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -68.549 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -837.414847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.414847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.352559 (E_RNA) where: Base-Base interactions energy: -576.763 where: short stacking energy: -220.801 Base-Backbone interact. energy: -1.823 local terms energy: -259.766736 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -58.794 flat angles P-C4'-P energy: -43.336 tors. eta vs tors. theta energy: -67.873 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: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -817.745570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.745570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.919008 (E_RNA) where: Base-Base interactions energy: -576.098 where: short stacking energy: -233.644 Base-Backbone interact. energy: -0.852 local terms energy: -241.969595 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -62.712 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -777.198483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.198483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.850660 (E_RNA) where: Base-Base interactions energy: -546.124 where: short stacking energy: -218.464 Base-Backbone interact. energy: -1.416 local terms energy: -230.750546 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -61.766 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -765.777314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.777314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.838232 (E_RNA) where: Base-Base interactions energy: -519.120 where: short stacking energy: -212.949 Base-Backbone interact. energy: -0.759 local terms energy: -246.959570 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -51.836 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -57.866 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -738.573268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.573268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.648681 (E_RNA) where: Base-Base interactions energy: -517.030 where: short stacking energy: -206.047 Base-Backbone interact. energy: 0.108 local terms energy: -222.727017 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -56.873 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -722.207278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.207278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.877549 (E_RNA) where: Base-Base interactions energy: -489.837 where: short stacking energy: -195.557 Base-Backbone interact. energy: -1.301 local terms energy: -232.738900 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -53.226 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -54.892 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -694.909549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.909549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.828329 (E_RNA) where: Base-Base interactions energy: -478.132 where: short stacking energy: -192.100 Base-Backbone interact. energy: 0.267 local terms energy: -217.963794 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -49.896 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: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -570.179458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.179458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.186162 (E_RNA) where: Base-Base interactions energy: -417.080 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.731 local terms energy: -158.376112 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 6.007 (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: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -899.609456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.609456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.876340 (E_RNA) where: Base-Base interactions energy: -636.340 where: short stacking energy: -264.887 Base-Backbone interact. energy: 0.930 local terms energy: -265.465779 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -62.583 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -79.321 Dist. restrs. and SS energy: 1.267 (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: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -887.020648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.020648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.641492 (E_RNA) where: Base-Base interactions energy: -624.605 where: short stacking energy: -252.811 Base-Backbone interact. energy: 0.242 local terms energy: -263.278424 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -42.831 tors. eta vs tors. theta energy: -72.624 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: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -830.319843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.319843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.293271 (E_RNA) where: Base-Base interactions energy: -562.553 where: short stacking energy: -224.313 Base-Backbone interact. energy: -0.333 local terms energy: -268.406870 where: bonds (distance) C4'-P energy: -53.130 bonds (distance) P-C4' energy: -54.217 flat angles C4'-P-C4' energy: -53.503 flat angles P-C4'-P energy: -40.733 tors. eta vs tors. theta energy: -66.823 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -796.974216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.974216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.776729 (E_RNA) where: Base-Base interactions energy: -548.286 where: short stacking energy: -227.043 Base-Backbone interact. energy: -0.700 local terms energy: -248.842260 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -40.698 tors. eta vs tors. theta energy: -67.842 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -794.343894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.343894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.690725 (E_RNA) where: Base-Base interactions energy: -543.170 where: short stacking energy: -214.303 Base-Backbone interact. energy: 1.858 local terms energy: -253.378792 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -58.983 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -65.805 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -785.608125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.608125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.134594 (E_RNA) where: Base-Base interactions energy: -559.483 where: short stacking energy: -234.326 Base-Backbone interact. energy: 0.203 local terms energy: -227.855159 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -72.064 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -746.004573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.004573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.757510 (E_RNA) where: Base-Base interactions energy: -517.151 where: short stacking energy: -194.049 Base-Backbone interact. energy: 0.603 local terms energy: -230.209095 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -56.808 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: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -710.678360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.678360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.725264 (E_RNA) where: Base-Base interactions energy: -516.432 where: short stacking energy: -195.443 Base-Backbone interact. energy: -0.210 local terms energy: -195.082898 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -55.233 Dist. restrs. and SS energy: 1.047 (S_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: 347 Temperature: 1.300000 Total energy: -709.862134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.862134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.260061 (E_RNA) where: Base-Base interactions energy: -476.599 where: short stacking energy: -190.959 Base-Backbone interact. energy: -1.110 local terms energy: -233.551149 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -56.893 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -605.602580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.602580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.688653 (E_RNA) where: Base-Base interactions energy: -425.867 where: short stacking energy: -175.976 Base-Backbone interact. energy: -0.178 local terms energy: -184.643666 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 5.086 (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: 348 Temperature: 0.900000 Total energy: -885.632549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.632549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.207480 (E_RNA) where: Base-Base interactions energy: -608.857 where: short stacking energy: -256.646 Base-Backbone interact. energy: -0.995 local terms energy: -277.355418 where: bonds (distance) C4'-P energy: -51.325 bonds (distance) P-C4' energy: -60.057 flat angles C4'-P-C4' energy: -52.005 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -74.719 Dist. restrs. and SS energy: 1.575 (S_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: 348 Temperature: 0.950000 Total energy: -882.794901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.794901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.196077 (E_RNA) where: Base-Base interactions energy: -623.996 where: short stacking energy: -249.968 Base-Backbone interact. energy: -0.883 local terms energy: -258.316612 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -39.889 tors. eta vs tors. theta energy: -72.905 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -845.991228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.991228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.116660 (E_RNA) where: Base-Base interactions energy: -578.932 where: short stacking energy: -234.232 Base-Backbone interact. energy: -0.145 local terms energy: -268.039818 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -54.181 flat angles C4'-P-C4' energy: -55.482 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -67.408 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -810.679240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.679240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.595383 (E_RNA) where: Base-Base interactions energy: -539.019 where: short stacking energy: -224.664 Base-Backbone interact. energy: -0.495 local terms energy: -273.080858 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -59.881 flat angles C4'-P-C4' energy: -57.660 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -72.110 Dist. restrs. and SS energy: 1.916 (S_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: 348 Temperature: 1.100000 Total energy: -798.575733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.575733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.135656 (E_RNA) where: Base-Base interactions energy: -561.591 where: short stacking energy: -247.040 Base-Backbone interact. energy: -0.613 local terms energy: -237.931688 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -71.869 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -781.979623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.979623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.420137 (E_RNA) where: Base-Base interactions energy: -531.608 where: short stacking energy: -226.735 Base-Backbone interact. energy: -0.832 local terms energy: -249.979507 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -38.512 tors. eta vs tors. theta energy: -68.036 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: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -761.999065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.999065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.267807 (E_RNA) where: Base-Base interactions energy: -521.673 where: short stacking energy: -198.366 Base-Backbone interact. energy: -1.117 local terms energy: -240.477764 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -63.823 Dist. restrs. and SS energy: 1.269 (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: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -710.969863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.969863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.358549 (E_RNA) where: Base-Base interactions energy: -495.457 where: short stacking energy: -198.741 Base-Backbone interact. energy: -0.818 local terms energy: -215.565304 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -702.165533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.165533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.545425 (E_RNA) where: Base-Base interactions energy: -489.212 where: short stacking energy: -190.280 Base-Backbone interact. energy: -0.288 local terms energy: -214.044567 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -58.148 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: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -610.216212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.216212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.676798 (E_RNA) where: Base-Base interactions energy: -413.759 where: short stacking energy: -166.400 Base-Backbone interact. energy: 0.470 local terms energy: -201.388050 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -874.634988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.634988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.009565 (E_RNA) where: Base-Base interactions energy: -590.003 where: short stacking energy: -242.654 Base-Backbone interact. energy: -0.704 local terms energy: -286.657367 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -61.699 flat angles P-C4'-P energy: -47.328 tors. eta vs tors. theta energy: -72.913 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -845.599270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.599270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.804293 (E_RNA) where: Base-Base interactions energy: -588.552 where: short stacking energy: -243.316 Base-Backbone interact. energy: -0.516 local terms energy: -258.735885 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -55.818 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -67.177 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -845.597581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.597581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.405173 (E_RNA) where: Base-Base interactions energy: -583.610 where: short stacking energy: -239.736 Base-Backbone interact. energy: -0.747 local terms energy: -262.048275 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -72.542 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -815.632543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.632543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.011263 (E_RNA) where: Base-Base interactions energy: -554.711 where: short stacking energy: -230.697 Base-Backbone interact. energy: -0.555 local terms energy: -261.745345 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -68.931 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: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -789.597441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.597441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.068618 (E_RNA) where: Base-Base interactions energy: -543.969 where: short stacking energy: -242.260 Base-Backbone interact. energy: -0.160 local terms energy: -247.940127 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -70.761 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -787.247654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.247654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.019007 (E_RNA) where: Base-Base interactions energy: -544.461 where: short stacking energy: -227.454 Base-Backbone interact. energy: -0.245 local terms energy: -244.313179 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -53.608 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -68.522 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: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -764.368652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.368652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.357649 (E_RNA) where: Base-Base interactions energy: -511.014 where: short stacking energy: -201.422 Base-Backbone interact. energy: -0.994 local terms energy: -253.349891 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -60.739 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -67.312 Dist. restrs. and SS energy: 0.989 (S_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: 349 Temperature: 1.250000 Total energy: -695.177498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.177498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.290252 (E_RNA) where: Base-Base interactions energy: -490.566 where: short stacking energy: -196.049 Base-Backbone interact. energy: -0.587 local terms energy: -205.136663 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -693.175754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.175754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.660428 (E_RNA) where: Base-Base interactions energy: -487.044 where: short stacking energy: -198.497 Base-Backbone interact. energy: -0.264 local terms energy: -207.352661 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -57.287 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -611.711789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.711789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.529558 (E_RNA) where: Base-Base interactions energy: -401.139 where: short stacking energy: -153.933 Base-Backbone interact. energy: -2.775 local terms energy: -213.615264 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 5.818 (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: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -884.586522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.586522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.608627 (E_RNA) where: Base-Base interactions energy: -610.517 where: short stacking energy: -249.339 Base-Backbone interact. energy: -2.222 local terms energy: -273.911423 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -56.898 flat angles P-C4'-P energy: -48.891 tors. eta vs tors. theta energy: -68.034 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -868.534977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.534977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.902391 (E_RNA) where: Base-Base interactions energy: -603.363 where: short stacking energy: -246.034 Base-Backbone interact. energy: -0.502 local terms energy: -265.037490 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -67.256 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -848.084408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.084408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.737415 (E_RNA) where: Base-Base interactions energy: -586.551 where: short stacking energy: -236.342 Base-Backbone interact. energy: 0.711 local terms energy: -262.898055 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -57.503 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -66.823 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: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -823.282988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.282988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.462281 (E_RNA) where: Base-Base interactions energy: -563.858 where: short stacking energy: -229.944 Base-Backbone interact. energy: -0.675 local terms energy: -259.929154 where: bonds (distance) C4'-P energy: -54.629 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -69.497 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -808.363821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.363821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.196096 (E_RNA) where: Base-Base interactions energy: -563.907 where: short stacking energy: -234.082 Base-Backbone interact. energy: -1.544 local terms energy: -244.745889 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -55.344 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -67.708 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -785.029018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.029018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.607315 (E_RNA) where: Base-Base interactions energy: -546.069 where: short stacking energy: -231.973 Base-Backbone interact. energy: -0.731 local terms energy: -239.807477 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -51.704 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -66.488 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -732.594061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.594061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.900467 (E_RNA) where: Base-Base interactions energy: -501.637 where: short stacking energy: -199.010 Base-Backbone interact. energy: -0.336 local terms energy: -230.927512 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -53.277 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -733.498272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.498272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.786209 (E_RNA) where: Base-Base interactions energy: -505.919 where: short stacking energy: -203.308 Base-Backbone interact. energy: -0.809 local terms energy: -227.058077 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -56.508 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -626.683277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.683277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.057053 (E_RNA) where: Base-Base interactions energy: -438.075 where: short stacking energy: -166.169 Base-Backbone interact. energy: 1.369 local terms energy: -193.350615 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -672.521703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.521703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.377952 (E_RNA) where: Base-Base interactions energy: -464.891 where: short stacking energy: -175.641 Base-Backbone interact. energy: -0.295 local terms energy: -208.191715 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -59.875 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: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -872.278200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.278200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.148669 (E_RNA) where: Base-Base interactions energy: -612.382 where: short stacking energy: -260.503 Base-Backbone interact. energy: -1.146 local terms energy: -259.619972 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -59.030 flat angles P-C4'-P energy: -37.430 tors. eta vs tors. theta energy: -74.503 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: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -856.396136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.396136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.682184 (E_RNA) where: Base-Base interactions energy: -582.351 where: short stacking energy: -241.056 Base-Backbone interact. energy: -0.383 local terms energy: -273.948768 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -59.491 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -71.203 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: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -844.124623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.124623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.740053 (E_RNA) where: Base-Base interactions energy: -581.552 where: short stacking energy: -245.669 Base-Backbone interact. energy: -0.319 local terms energy: -262.869892 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -53.943 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -72.655 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -828.087689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.087689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.747491 (E_RNA) where: Base-Base interactions energy: -559.767 where: short stacking energy: -239.157 Base-Backbone interact. energy: 0.168 local terms energy: -269.148963 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -58.619 flat angles P-C4'-P energy: -41.667 tors. eta vs tors. theta energy: -74.300 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -789.657813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.657813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.970115 (E_RNA) where: Base-Base interactions energy: -551.447 where: short stacking energy: -224.115 Base-Backbone interact. energy: -0.200 local terms energy: -239.323342 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -69.210 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -732.478605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.478605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.440364 (E_RNA) where: Base-Base interactions energy: -531.182 where: short stacking energy: -204.237 Base-Backbone interact. energy: -0.434 local terms energy: -202.823481 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 1.962 (S_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: -727.754034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.754034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.231752 (E_RNA) where: Base-Base interactions energy: -519.964 where: short stacking energy: -199.396 Base-Backbone interact. energy: -0.374 local terms energy: -208.894323 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 1.478 (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: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -729.891554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.891554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.060544 (E_RNA) where: Base-Base interactions energy: -506.481 where: short stacking energy: -186.293 Base-Backbone interact. energy: -1.125 local terms energy: -223.454157 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -41.204 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -639.318376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.318376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.515445 (E_RNA) where: Base-Base interactions energy: -445.462 where: short stacking energy: -167.273 Base-Backbone interact. energy: 0.408 local terms energy: -199.461351 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 5.197 (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: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -687.766194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.766194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.239312 (E_RNA) where: Base-Base interactions energy: -506.023 where: short stacking energy: -192.028 Base-Backbone interact. energy: 1.606 local terms energy: -183.822389 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -57.871 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -885.928991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.928991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.906926 (E_RNA) where: Base-Base interactions energy: -609.349 where: short stacking energy: -251.521 Base-Backbone interact. energy: 1.321 local terms energy: -278.878363 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -55.794 flat angles C4'-P-C4' energy: -58.273 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -75.361 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -861.392598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.392598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.369461 (E_RNA) where: Base-Base interactions energy: -610.574 where: short stacking energy: -250.930 Base-Backbone interact. energy: 0.210 local terms energy: -253.005005 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -39.978 tors. eta vs tors. theta energy: -75.740 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -861.031422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.031422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.839366 (E_RNA) where: Base-Base interactions energy: -603.286 where: short stacking energy: -256.023 Base-Backbone interact. energy: -1.517 local terms energy: -258.035929 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -58.910 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -74.414 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: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -829.171002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.171002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.935027 (E_RNA) where: Base-Base interactions energy: -572.416 where: short stacking energy: -235.713 Base-Backbone interact. energy: -0.420 local terms energy: -257.099087 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -41.088 tors. eta vs tors. theta energy: -76.052 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -762.742966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.742966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.331950 (E_RNA) where: Base-Base interactions energy: -512.667 where: short stacking energy: -215.499 Base-Backbone interact. energy: -1.021 local terms energy: -249.643216 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -65.840 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -765.056551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.056551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.943623 (E_RNA) where: Base-Base interactions energy: -531.032 where: short stacking energy: -207.803 Base-Backbone interact. energy: -2.380 local terms energy: -232.531296 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -62.021 Dist. restrs. and SS energy: 0.887 (S_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: -738.768865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.768865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.839292 (E_RNA) where: Base-Base interactions energy: -495.300 where: short stacking energy: -204.614 Base-Backbone interact. energy: -0.871 local terms energy: -243.667560 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -68.790 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -735.044750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.044750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.388566 (E_RNA) where: Base-Base interactions energy: -510.015 where: short stacking energy: -203.464 Base-Backbone interact. energy: 0.703 local terms energy: -227.076023 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -59.018 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -682.224475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.224475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.018471 (E_RNA) where: Base-Base interactions energy: -463.042 where: short stacking energy: -194.636 Base-Backbone interact. energy: -0.867 local terms energy: -220.109527 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -55.250 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -633.154246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.154246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.254030 (E_RNA) where: Base-Base interactions energy: -447.645 where: short stacking energy: -177.861 Base-Backbone interact. energy: -0.909 local terms energy: -188.700019 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 4.100 (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: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -893.274098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.274098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.967038 (E_RNA) where: Base-Base interactions energy: -604.395 where: short stacking energy: -242.395 Base-Backbone interact. energy: -0.671 local terms energy: -289.901223 where: bonds (distance) C4'-P energy: -55.621 bonds (distance) P-C4' energy: -55.023 flat angles C4'-P-C4' energy: -58.574 flat angles P-C4'-P energy: -44.017 tors. eta vs tors. theta energy: -76.666 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -880.920050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.920050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.019005 (E_RNA) where: Base-Base interactions energy: -611.269 where: short stacking energy: -264.371 Base-Backbone interact. energy: -0.799 local terms energy: -269.951234 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -76.372 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -833.180029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.180029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.373422 (E_RNA) where: Base-Base interactions energy: -579.580 where: short stacking energy: -244.492 Base-Backbone interact. energy: -0.097 local terms energy: -255.696315 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -55.712 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -74.617 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -783.909225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.909225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.741201 (E_RNA) where: Base-Base interactions energy: -543.451 where: short stacking energy: -213.974 Base-Backbone interact. energy: -0.540 local terms energy: -241.750048 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -63.008 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -817.714716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.714716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.642471 (E_RNA) where: Base-Base interactions energy: -562.550 where: short stacking energy: -229.711 Base-Backbone interact. energy: -0.586 local terms energy: -255.507175 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -73.377 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -781.792088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.792088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.809019 (E_RNA) where: Base-Base interactions energy: -543.749 where: short stacking energy: -224.503 Base-Backbone interact. energy: -1.865 local terms energy: -237.195206 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -49.973 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -59.697 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: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -751.478601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.478601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.945040 (E_RNA) where: Base-Base interactions energy: -527.580 where: short stacking energy: -220.392 Base-Backbone interact. energy: -0.199 local terms energy: -224.165703 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -65.463 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -694.158889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.158889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.470373 (E_RNA) where: Base-Base interactions energy: -498.315 where: short stacking energy: -205.738 Base-Backbone interact. energy: -0.211 local terms energy: -195.944560 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -57.918 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -726.037048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.037048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.387324 (E_RNA) where: Base-Base interactions energy: -503.627 where: short stacking energy: -201.490 Base-Backbone interact. energy: -0.765 local terms energy: -222.995407 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -56.230 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -53.677 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -668.269549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.269549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.049335 (E_RNA) where: Base-Base interactions energy: -482.407 where: short stacking energy: -190.544 Base-Backbone interact. energy: 0.269 local terms energy: -187.910763 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -883.623702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.623702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.202518 (E_RNA) where: Base-Base interactions energy: -606.800 where: short stacking energy: -249.639 Base-Backbone interact. energy: -0.447 local terms energy: -278.148590 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -57.651 flat angles C4'-P-C4' energy: -61.019 flat angles P-C4'-P energy: -40.888 tors. eta vs tors. theta energy: -70.211 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -892.623837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.623837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.816836 (E_RNA) where: Base-Base interactions energy: -612.762 where: short stacking energy: -254.315 Base-Backbone interact. energy: -1.309 local terms energy: -279.746122 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -59.330 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -82.641 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -836.820499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.820499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.009121 (E_RNA) where: Base-Base interactions energy: -578.182 where: short stacking energy: -246.801 Base-Backbone interact. energy: -0.023 local terms energy: -260.804452 where: bonds (distance) C4'-P energy: -53.123 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -67.310 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -813.391096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.391096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.696629 (E_RNA) where: Base-Base interactions energy: -569.685 where: short stacking energy: -230.559 Base-Backbone interact. energy: -1.515 local terms energy: -242.496399 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -60.062 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -808.990398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.990398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.782663 (E_RNA) where: Base-Base interactions energy: -561.989 where: short stacking energy: -225.677 Base-Backbone interact. energy: -1.011 local terms energy: -246.783371 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -65.606 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: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -774.803822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.803822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.022636 (E_RNA) where: Base-Base interactions energy: -542.206 where: short stacking energy: -224.384 Base-Backbone interact. energy: 0.756 local terms energy: -234.573429 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -67.646 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -717.892297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.892297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.923427 (E_RNA) where: Base-Base interactions energy: -494.815 where: short stacking energy: -203.306 Base-Backbone interact. energy: -0.606 local terms energy: -223.502686 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -59.745 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: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -730.295739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.295739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.232597 (E_RNA) where: Base-Base interactions energy: -525.545 where: short stacking energy: -206.280 Base-Backbone interact. energy: -0.448 local terms energy: -205.239484 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -61.010 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: 354 Temperature: 1.300000 Total energy: -717.740008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.740008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.973488 (E_RNA) where: Base-Base interactions energy: -490.325 where: short stacking energy: -187.947 Base-Backbone interact. energy: -0.331 local terms energy: -229.317309 where: bonds (distance) C4'-P energy: -50.190 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -57.005 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -605.848003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.848003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.290621 (E_RNA) where: Base-Base interactions energy: -420.851 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.684 local terms energy: -191.756129 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 7.443 (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: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -889.126725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.126725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.469238 (E_RNA) where: Base-Base interactions energy: -611.337 where: short stacking energy: -256.591 Base-Backbone interact. energy: -0.038 local terms energy: -279.094776 where: bonds (distance) C4'-P energy: -54.939 bonds (distance) P-C4' energy: -54.705 flat angles C4'-P-C4' energy: -56.259 flat angles P-C4'-P energy: -44.480 tors. eta vs tors. theta energy: -68.712 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -902.758530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.758530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.409918 (E_RNA) where: Base-Base interactions energy: -611.816 where: short stacking energy: -255.979 Base-Backbone interact. energy: -1.296 local terms energy: -291.297522 where: bonds (distance) C4'-P energy: -54.825 bonds (distance) P-C4' energy: -55.453 flat angles C4'-P-C4' energy: -63.308 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -75.552 Dist. restrs. and SS energy: 1.651 (S_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: -840.670465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.670465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.011605 (E_RNA) where: Base-Base interactions energy: -566.889 where: short stacking energy: -228.706 Base-Backbone interact. energy: 0.064 local terms energy: -275.186936 where: bonds (distance) C4'-P energy: -52.938 bonds (distance) P-C4' energy: -54.058 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -75.350 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -796.184937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.184937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.489915 (E_RNA) where: Base-Base interactions energy: -569.681 where: short stacking energy: -239.141 Base-Backbone interact. energy: -0.456 local terms energy: -227.352840 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -54.495 flat angles P-C4'-P energy: -36.658 tors. eta vs tors. theta energy: -64.953 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -776.566221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.566221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.209100 (E_RNA) where: Base-Base interactions energy: -530.187 where: short stacking energy: -215.689 Base-Backbone interact. energy: -0.811 local terms energy: -246.211297 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -54.739 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: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -774.415004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.415004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.766365 (E_RNA) where: Base-Base interactions energy: -531.765 where: short stacking energy: -221.431 Base-Backbone interact. energy: -0.432 local terms energy: -242.569090 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -60.819 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -751.927142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.927142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.381530 (E_RNA) where: Base-Base interactions energy: -532.842 where: short stacking energy: -213.574 Base-Backbone interact. energy: -1.484 local terms energy: -218.055164 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -62.090 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: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -741.157518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.157518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.883746 (E_RNA) where: Base-Base interactions energy: -516.852 where: short stacking energy: -197.912 Base-Backbone interact. energy: -0.708 local terms energy: -225.322916 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -63.021 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -700.371799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.371799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.235562 (E_RNA) where: Base-Base interactions energy: -510.882 where: short stacking energy: -198.562 Base-Backbone interact. energy: 0.152 local terms energy: -190.506159 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -648.655068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.655068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.626546 (E_RNA) where: Base-Base interactions energy: -448.790 where: short stacking energy: -176.539 Base-Backbone interact. energy: -3.226 local terms energy: -199.610078 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -899.360522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.360522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.649135 (E_RNA) where: Base-Base interactions energy: -613.908 where: short stacking energy: -250.616 Base-Backbone interact. energy: -1.364 local terms energy: -286.377400 where: bonds (distance) C4'-P energy: -55.144 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -61.874 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -76.532 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: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -869.961092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.961092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.009701 (E_RNA) where: Base-Base interactions energy: -589.041 where: short stacking energy: -242.658 Base-Backbone interact. energy: -1.046 local terms energy: -281.922886 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -56.836 flat angles C4'-P-C4' energy: -54.068 flat angles P-C4'-P energy: -42.921 tors. eta vs tors. theta energy: -72.997 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -818.491217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.491217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.305999 (E_RNA) where: Base-Base interactions energy: -553.455 where: short stacking energy: -227.841 Base-Backbone interact. energy: -0.742 local terms energy: -265.109550 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -45.176 tors. eta vs tors. theta energy: -71.980 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: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -819.792941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.792941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.270361 (E_RNA) where: Base-Base interactions energy: -553.059 where: short stacking energy: -230.966 Base-Backbone interact. energy: 1.220 local terms energy: -270.430786 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -59.513 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -74.555 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -797.181433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.181433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.565335 (E_RNA) where: Base-Base interactions energy: -548.245 where: short stacking energy: -230.166 Base-Backbone interact. energy: 0.107 local terms energy: -250.427107 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -45.253 tors. eta vs tors. theta energy: -62.256 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -757.542087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.542087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.309738 (E_RNA) where: Base-Base interactions energy: -526.800 where: short stacking energy: -211.251 Base-Backbone interact. energy: 2.115 local terms energy: -233.624632 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -60.291 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: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -748.728140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.728140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.871519 (E_RNA) where: Base-Base interactions energy: -513.487 where: short stacking energy: -210.005 Base-Backbone interact. energy: 0.164 local terms energy: -236.548785 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -38.096 tors. eta vs tors. theta energy: -61.836 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -733.710484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.710484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.340371 (E_RNA) where: Base-Base interactions energy: -522.934 where: short stacking energy: -206.559 Base-Backbone interact. energy: 3.340 local terms energy: -214.746804 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -59.931 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -666.332564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.332564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.782291 (E_RNA) where: Base-Base interactions energy: -470.333 where: short stacking energy: -185.065 Base-Backbone interact. energy: -0.821 local terms energy: -198.628076 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -715.041646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.041646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.662678 (E_RNA) where: Base-Base interactions energy: -496.244 where: short stacking energy: -207.803 Base-Backbone interact. energy: 0.804 local terms energy: -222.223058 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -58.822 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -891.297816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.297816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.529410 (E_RNA) where: Base-Base interactions energy: -603.900 where: short stacking energy: -269.065 Base-Backbone interact. energy: -0.741 local terms energy: -287.888232 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -56.283 flat angles C4'-P-C4' energy: -62.415 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -83.672 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -861.203602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.203602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.834056 (E_RNA) where: Base-Base interactions energy: -595.939 where: short stacking energy: -247.525 Base-Backbone interact. energy: -0.501 local terms energy: -268.214681 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -79.505 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -811.912845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.912845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.599795 (E_RNA) where: Base-Base interactions energy: -558.455 where: short stacking energy: -225.069 Base-Backbone interact. energy: 0.068 local terms energy: -254.212792 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -39.010 tors. eta vs tors. theta energy: -66.549 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: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -819.672427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.672427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.474162 (E_RNA) where: Base-Base interactions energy: -554.158 where: short stacking energy: -236.509 Base-Backbone interact. energy: -0.386 local terms energy: -266.930393 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -59.426 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -71.422 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -775.081578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.081578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.578999 (E_RNA) where: Base-Base interactions energy: -535.667 where: short stacking energy: -215.993 Base-Backbone interact. energy: -0.465 local terms energy: -239.446801 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -60.573 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: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -756.902075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.902075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.407288 (E_RNA) where: Base-Base interactions energy: -535.513 where: short stacking energy: -226.161 Base-Backbone interact. energy: -2.339 local terms energy: -220.555330 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -62.698 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -750.267487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.267487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.739388 (E_RNA) where: Base-Base interactions energy: -522.992 where: short stacking energy: -213.632 Base-Backbone interact. energy: -0.944 local terms energy: -226.803206 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -52.352 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -55.449 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -744.644660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.644660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.476258 (E_RNA) where: Base-Base interactions energy: -526.243 where: short stacking energy: -204.626 Base-Backbone interact. energy: -0.028 local terms energy: -219.205903 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -65.865 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -659.244486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.244486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.821986 (E_RNA) where: Base-Base interactions energy: -467.161 where: short stacking energy: -199.067 Base-Backbone interact. energy: -0.437 local terms energy: -196.223995 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -53.945 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -692.216253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.216253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.349855 (E_RNA) where: Base-Base interactions energy: -482.928 where: short stacking energy: -184.828 Base-Backbone interact. energy: -0.589 local terms energy: -209.833589 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 1.134 (S_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: 358 Temperature: 0.900000 Total energy: -902.088803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.088803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.523314 (E_RNA) where: Base-Base interactions energy: -626.471 where: short stacking energy: -265.711 Base-Backbone interact. energy: -1.306 local terms energy: -275.745872 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -57.152 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -79.841 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -881.411198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.411198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.553072 (E_RNA) where: Base-Base interactions energy: -607.858 where: short stacking energy: -259.975 Base-Backbone interact. energy: 1.748 local terms energy: -277.361725 where: bonds (distance) C4'-P energy: -54.495 bonds (distance) P-C4' energy: -54.525 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -39.610 tors. eta vs tors. theta energy: -73.520 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -837.791329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.791329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.570206 (E_RNA) where: Base-Base interactions energy: -579.645 where: short stacking energy: -243.430 Base-Backbone interact. energy: -0.017 local terms energy: -258.908527 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -62.131 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -69.644 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -833.110825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.110825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.958848 (E_RNA) where: Base-Base interactions energy: -585.204 where: short stacking energy: -252.072 Base-Backbone interact. energy: 2.241 local terms energy: -251.995463 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -51.752 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -73.310 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -789.408005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.408005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.761035 (E_RNA) where: Base-Base interactions energy: -543.760 where: short stacking energy: -223.912 Base-Backbone interact. energy: -0.791 local terms energy: -246.209934 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -54.908 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -67.748 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -787.867339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.867339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.844862 (E_RNA) where: Base-Base interactions energy: -555.669 where: short stacking energy: -224.989 Base-Backbone interact. energy: -0.563 local terms energy: -232.612268 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -40.799 tors. eta vs tors. theta energy: -63.127 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -740.196093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.196093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.294777 (E_RNA) where: Base-Base interactions energy: -538.224 where: short stacking energy: -205.211 Base-Backbone interact. energy: 0.448 local terms energy: -203.519560 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -62.524 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -734.754805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.754805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.329121 (E_RNA) where: Base-Base interactions energy: -508.314 where: short stacking energy: -197.271 Base-Backbone interact. energy: -0.375 local terms energy: -226.639498 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -63.504 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: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -710.432380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.432380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.560465 (E_RNA) where: Base-Base interactions energy: -513.068 where: short stacking energy: -198.036 Base-Backbone interact. energy: 4.211 local terms energy: -202.702821 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -56.502 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -624.901124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.901124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.380782 (E_RNA) where: Base-Base interactions energy: -427.698 where: short stacking energy: -172.272 Base-Backbone interact. energy: -2.210 local terms energy: -199.472314 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -898.002278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.002278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.836722 (E_RNA) where: Base-Base interactions energy: -616.509 where: short stacking energy: -260.026 Base-Backbone interact. energy: 0.096 local terms energy: -282.423898 where: bonds (distance) C4'-P energy: -52.711 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -56.873 flat angles P-C4'-P energy: -43.273 tors. eta vs tors. theta energy: -77.251 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: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -851.766387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.766387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.088604 (E_RNA) where: Base-Base interactions energy: -587.182 where: short stacking energy: -241.042 Base-Backbone interact. energy: -0.547 local terms energy: -264.359708 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -62.913 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: 359 Temperature: 1.000000 Total energy: -861.976484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.976484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.160547 (E_RNA) where: Base-Base interactions energy: -593.184 where: short stacking energy: -246.709 Base-Backbone interact. energy: -1.578 local terms energy: -269.398718 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -55.371 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -73.808 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -811.849873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.849873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.307037 (E_RNA) where: Base-Base interactions energy: -559.940 where: short stacking energy: -219.824 Base-Backbone interact. energy: 0.668 local terms energy: -253.035017 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -50.420 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -61.548 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -809.243092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.243092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.801177 (E_RNA) where: Base-Base interactions energy: -551.591 where: short stacking energy: -227.647 Base-Backbone interact. energy: -0.278 local terms energy: -257.932293 where: bonds (distance) C4'-P energy: -56.596 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -64.570 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: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -762.118097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.118097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.261921 (E_RNA) where: Base-Base interactions energy: -532.793 where: short stacking energy: -208.551 Base-Backbone interact. energy: -0.356 local terms energy: -230.112193 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -762.149086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.149086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.019949 (E_RNA) where: Base-Base interactions energy: -531.606 where: short stacking energy: -216.011 Base-Backbone interact. energy: 1.095 local terms energy: -232.508981 where: bonds (distance) C4'-P energy: -49.861 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -59.106 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -737.226712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.226712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.520877 (E_RNA) where: Base-Base interactions energy: -509.280 where: short stacking energy: -190.108 Base-Backbone interact. energy: -0.088 local terms energy: -229.153594 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -56.585 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: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -705.629393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.629393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.567457 (E_RNA) where: Base-Base interactions energy: -492.181 where: short stacking energy: -202.363 Base-Backbone interact. energy: -0.805 local terms energy: -214.581511 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -63.982 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -639.844984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.844984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.705957 (E_RNA) where: Base-Base interactions energy: -446.590 where: short stacking energy: -175.044 Base-Backbone interact. energy: -0.048 local terms energy: -195.752468 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -888.674818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.674818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.635223 (E_RNA) where: Base-Base interactions energy: -601.353 where: short stacking energy: -250.897 Base-Backbone interact. energy: -0.487 local terms energy: -287.794771 where: bonds (distance) C4'-P energy: -58.676 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -61.474 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -76.970 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: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -847.035725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.035725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.437702 (E_RNA) where: Base-Base interactions energy: -591.665 where: short stacking energy: -233.938 Base-Backbone interact. energy: -0.347 local terms energy: -256.425754 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -70.818 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -861.087320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.087320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.379826 (E_RNA) where: Base-Base interactions energy: -597.023 where: short stacking energy: -260.694 Base-Backbone interact. energy: -0.248 local terms energy: -265.108046 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -81.486 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -818.099930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.099930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.730414 (E_RNA) where: Base-Base interactions energy: -563.874 where: short stacking energy: -220.285 Base-Backbone interact. energy: 0.255 local terms energy: -255.110880 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -58.588 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -62.846 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -821.508279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.508279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.582349 (E_RNA) where: Base-Base interactions energy: -580.812 where: short stacking energy: -227.442 Base-Backbone interact. energy: -0.608 local terms energy: -242.538637 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -52.173 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -68.447 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -760.918722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.918722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.794688 (E_RNA) where: Base-Base interactions energy: -540.069 where: short stacking energy: -205.760 Base-Backbone interact. energy: -0.854 local terms energy: -220.871575 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -56.073 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: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -745.536960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.536960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.275455 (E_RNA) where: Base-Base interactions energy: -516.516 where: short stacking energy: -207.650 Base-Backbone interact. energy: -1.364 local terms energy: -228.395072 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -55.794 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -58.932 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -718.728913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.728913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.755771 (E_RNA) where: Base-Base interactions energy: -495.795 where: short stacking energy: -188.868 Base-Backbone interact. energy: -0.374 local terms energy: -223.586474 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 1.027 (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: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -669.056133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.056133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.888711 (E_RNA) where: Base-Base interactions energy: -460.686 where: short stacking energy: -185.498 Base-Backbone interact. energy: -0.707 local terms energy: -216.608710 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 8.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -673.596812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.596812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.121370 (E_RNA) where: Base-Base interactions energy: -463.828 where: short stacking energy: -176.083 Base-Backbone interact. energy: -0.956 local terms energy: -209.337286 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -892.267308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.267308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.614562 (E_RNA) where: Base-Base interactions energy: -612.530 where: short stacking energy: -258.018 Base-Backbone interact. energy: -1.025 local terms energy: -279.059516 where: bonds (distance) C4'-P energy: -52.568 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -42.066 tors. eta vs tors. theta energy: -77.241 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: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -853.422160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.422160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.110700 (E_RNA) where: Base-Base interactions energy: -595.201 where: short stacking energy: -250.573 Base-Backbone interact. energy: -0.145 local terms energy: -258.764601 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -75.072 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: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -854.818344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.818344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.445102 (E_RNA) where: Base-Base interactions energy: -573.919 where: short stacking energy: -234.956 Base-Backbone interact. energy: -0.072 local terms energy: -281.454710 where: bonds (distance) C4'-P energy: -54.217 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -55.911 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -76.654 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -820.760660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.760660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.042183 (E_RNA) where: Base-Base interactions energy: -561.633 where: short stacking energy: -234.634 Base-Backbone interact. energy: 0.147 local terms energy: -260.555579 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -53.967 flat angles C4'-P-C4' energy: -58.523 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -68.514 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -816.205152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.205152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.626118 (E_RNA) where: Base-Base interactions energy: -566.489 where: short stacking energy: -236.402 Base-Backbone interact. energy: -0.464 local terms energy: -249.672943 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -50.982 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -71.397 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -785.603101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.603101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.352355 (E_RNA) where: Base-Base interactions energy: -531.519 where: short stacking energy: -220.570 Base-Backbone interact. energy: -0.284 local terms energy: -254.548572 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -67.166 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: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -742.219971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.219971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.668430 (E_RNA) where: Base-Base interactions energy: -509.257 where: short stacking energy: -202.698 Base-Backbone interact. energy: -0.247 local terms energy: -234.164526 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -39.532 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -712.029337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.029337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.790441 (E_RNA) where: Base-Base interactions energy: -507.521 where: short stacking energy: -193.042 Base-Backbone interact. energy: -1.400 local terms energy: -203.869282 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -25.332 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: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -640.822132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.822132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.579711 (E_RNA) where: Base-Base interactions energy: -436.797 where: short stacking energy: -179.837 Base-Backbone interact. energy: -0.472 local terms energy: -210.309790 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -660.994817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.994817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.254040 (E_RNA) where: Base-Base interactions energy: -461.248 where: short stacking energy: -184.000 Base-Backbone interact. energy: 4.655 local terms energy: -205.661140 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -879.859004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.859004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.689052 (E_RNA) where: Base-Base interactions energy: -606.147 where: short stacking energy: -269.472 Base-Backbone interact. energy: 0.177 local terms energy: -274.718865 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -54.829 flat angles P-C4'-P energy: -45.543 tors. eta vs tors. theta energy: -78.330 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -853.163117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.163117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.920317 (E_RNA) where: Base-Base interactions energy: -593.581 where: short stacking energy: -250.112 Base-Backbone interact. energy: -2.315 local terms energy: -258.024640 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -44.693 tors. eta vs tors. theta energy: -72.441 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: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -848.687127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.687127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.184458 (E_RNA) where: Base-Base interactions energy: -582.372 where: short stacking energy: -247.307 Base-Backbone interact. energy: -0.514 local terms energy: -266.298649 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -66.748 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -842.874283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.874283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.135424 (E_RNA) where: Base-Base interactions energy: -584.169 where: short stacking energy: -255.309 Base-Backbone interact. energy: 3.831 local terms energy: -263.797198 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -45.352 tors. eta vs tors. theta energy: -70.044 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: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -807.520696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.520696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.242694 (E_RNA) where: Base-Base interactions energy: -556.376 where: short stacking energy: -228.574 Base-Backbone interact. energy: -1.110 local terms energy: -250.756914 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -73.201 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: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -776.717243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.717243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.586970 (E_RNA) where: Base-Base interactions energy: -537.224 where: short stacking energy: -230.889 Base-Backbone interact. energy: -0.423 local terms energy: -239.940546 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -66.821 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: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -722.929320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.929320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.674283 (E_RNA) where: Base-Base interactions energy: -507.368 where: short stacking energy: -197.592 Base-Backbone interact. energy: -0.736 local terms energy: -215.772442 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -55.943 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -737.833004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.833004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.839807 (E_RNA) where: Base-Base interactions energy: -507.508 where: short stacking energy: -200.267 Base-Backbone interact. energy: -0.645 local terms energy: -230.686807 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -42.140 tors. eta vs tors. theta energy: -54.869 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -692.233664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.233664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.468373 (E_RNA) where: Base-Base interactions energy: -483.112 where: short stacking energy: -195.466 Base-Backbone interact. energy: -0.704 local terms energy: -209.652213 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -57.119 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -602.094783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.094783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.727084 (E_RNA) where: Base-Base interactions energy: -421.799 where: short stacking energy: -170.953 Base-Backbone interact. energy: -1.427 local terms energy: -182.500688 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -890.297754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.297754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.851990 (E_RNA) where: Base-Base interactions energy: -592.604 where: short stacking energy: -251.590 Base-Backbone interact. energy: -0.062 local terms energy: -298.186421 where: bonds (distance) C4'-P energy: -59.379 bonds (distance) P-C4' energy: -52.884 flat angles C4'-P-C4' energy: -57.638 flat angles P-C4'-P energy: -45.897 tors. eta vs tors. theta energy: -82.388 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -858.594025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.594025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.245850 (E_RNA) where: Base-Base interactions energy: -587.936 where: short stacking energy: -245.079 Base-Backbone interact. energy: -0.641 local terms energy: -270.669516 where: bonds (distance) C4'-P energy: -49.957 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -73.882 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: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -850.402839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.402839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.384765 (E_RNA) where: Base-Base interactions energy: -581.172 where: short stacking energy: -239.723 Base-Backbone interact. energy: 0.261 local terms energy: -270.473733 where: bonds (distance) C4'-P energy: -51.162 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -55.630 flat angles P-C4'-P energy: -40.969 tors. eta vs tors. theta energy: -69.731 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: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -826.480259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.480259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.227513 (E_RNA) where: Base-Base interactions energy: -571.393 where: short stacking energy: -252.188 Base-Backbone interact. energy: 0.170 local terms energy: -256.004982 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -53.179 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -76.013 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: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -821.622422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.622422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.683318 (E_RNA) where: Base-Base interactions energy: -569.157 where: short stacking energy: -239.051 Base-Backbone interact. energy: -0.429 local terms energy: -253.097706 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -73.479 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -793.613015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.613015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.930401 (E_RNA) where: Base-Base interactions energy: -546.429 where: short stacking energy: -232.222 Base-Backbone interact. energy: -0.147 local terms energy: -248.355358 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -61.746 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: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -734.891462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.891462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.829263 (E_RNA) where: Base-Base interactions energy: -521.503 where: short stacking energy: -205.128 Base-Backbone interact. energy: -1.320 local terms energy: -213.006669 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -49.898 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: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -703.581362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.581362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.296787 (E_RNA) where: Base-Base interactions energy: -493.458 where: short stacking energy: -195.035 Base-Backbone interact. energy: 2.695 local terms energy: -213.533489 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -58.214 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -52.153 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: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -717.745014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.745014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.513977 (E_RNA) where: Base-Base interactions energy: -480.406 where: short stacking energy: -172.440 Base-Backbone interact. energy: -1.137 local terms energy: -236.970915 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -52.834 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -55.299 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -617.734439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.734439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.260549 (E_RNA) where: Base-Base interactions energy: -432.577 where: short stacking energy: -162.350 Base-Backbone interact. energy: 1.557 local terms energy: -192.240648 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 5.526 (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: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -890.905717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.905717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.758718 (E_RNA) where: Base-Base interactions energy: -605.151 where: short stacking energy: -256.878 Base-Backbone interact. energy: -0.570 local terms energy: -286.038497 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -55.945 flat angles C4'-P-C4' energy: -59.239 flat angles P-C4'-P energy: -42.149 tors. eta vs tors. theta energy: -80.716 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: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -861.211445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.211445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.547871 (E_RNA) where: Base-Base interactions energy: -608.806 where: short stacking energy: -248.117 Base-Backbone interact. energy: -0.940 local terms energy: -251.801527 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -55.284 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -65.799 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -841.045484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.045484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.746065 (E_RNA) where: Base-Base interactions energy: -580.080 where: short stacking energy: -224.058 Base-Backbone interact. energy: -1.217 local terms energy: -260.448894 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -52.334 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -70.068 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: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -844.172130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.172130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.218510 (E_RNA) where: Base-Base interactions energy: -600.691 where: short stacking energy: -264.711 Base-Backbone interact. energy: 0.440 local terms energy: -245.966913 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -78.571 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -804.635959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.635959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.077878 (E_RNA) where: Base-Base interactions energy: -566.918 where: short stacking energy: -230.538 Base-Backbone interact. energy: -0.435 local terms energy: -239.176862 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -53.608 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -66.146 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -781.552403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.552403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.978708 (E_RNA) where: Base-Base interactions energy: -537.755 where: short stacking energy: -225.524 Base-Backbone interact. energy: -1.164 local terms energy: -243.059624 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -57.616 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: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -734.791260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.791260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.207662 (E_RNA) where: Base-Base interactions energy: -502.690 where: short stacking energy: -195.033 Base-Backbone interact. energy: -0.702 local terms energy: -231.816372 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -52.053 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: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -702.801389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.801389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.520601 (E_RNA) where: Base-Base interactions energy: -502.406 where: short stacking energy: -206.018 Base-Backbone interact. energy: -0.805 local terms energy: -201.309333 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 1.719 (S_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: 364 Temperature: 1.300000 Total energy: -730.000924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.000924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.270918 (E_RNA) where: Base-Base interactions energy: -511.043 where: short stacking energy: -204.050 Base-Backbone interact. energy: -0.516 local terms energy: -221.712696 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -56.076 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -620.876432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.876432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.218870 (E_RNA) where: Base-Base interactions energy: -431.235 where: short stacking energy: -161.820 Base-Backbone interact. energy: -1.397 local terms energy: -193.586441 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 5.342 (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: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -892.676022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.676022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.989211 (E_RNA) where: Base-Base interactions energy: -614.236 where: short stacking energy: -246.139 Base-Backbone interact. energy: -0.562 local terms energy: -278.190418 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -56.978 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -42.680 tors. eta vs tors. theta energy: -76.855 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -868.427979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.427979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.943663 (E_RNA) where: Base-Base interactions energy: -591.357 where: short stacking energy: -236.109 Base-Backbone interact. energy: -1.115 local terms energy: -276.471062 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -62.561 flat angles P-C4'-P energy: -42.249 tors. eta vs tors. theta energy: -71.409 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -823.660304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.660304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.292232 (E_RNA) where: Base-Base interactions energy: -585.087 where: short stacking energy: -235.239 Base-Backbone interact. energy: 1.926 local terms energy: -241.131003 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -71.749 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: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -825.111615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.111615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.706332 (E_RNA) where: Base-Base interactions energy: -593.154 where: short stacking energy: -225.901 Base-Backbone interact. energy: -0.851 local terms energy: -231.700950 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -67.977 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -801.999761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.999761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.156261 (E_RNA) where: Base-Base interactions energy: -559.370 where: short stacking energy: -236.395 Base-Backbone interact. energy: -0.812 local terms energy: -243.982055 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -63.104 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -746.315029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.315029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.450819 (E_RNA) where: Base-Base interactions energy: -511.873 where: short stacking energy: -221.578 Base-Backbone interact. energy: -0.948 local terms energy: -234.629410 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -69.218 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -757.116877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.116877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.759862 (E_RNA) where: Base-Base interactions energy: -540.687 where: short stacking energy: -221.759 Base-Backbone interact. energy: -1.688 local terms energy: -215.385293 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -56.076 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: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -737.162291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.162291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.147414 (E_RNA) where: Base-Base interactions energy: -505.349 where: short stacking energy: -204.089 Base-Backbone interact. energy: 0.278 local terms energy: -233.076516 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -55.296 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -56.810 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -706.704464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.704464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.196310 (E_RNA) where: Base-Base interactions energy: -492.311 where: short stacking energy: -195.396 Base-Backbone interact. energy: -0.865 local terms energy: -214.019919 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -55.866 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: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -638.856858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.856858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.833552 (E_RNA) where: Base-Base interactions energy: -444.268 where: short stacking energy: -175.148 Base-Backbone interact. energy: -1.027 local terms energy: -204.538311 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: 10.977 (S_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: 366 Temperature: 0.900000 Total energy: -911.462954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.462954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.250080 (E_RNA) where: Base-Base interactions energy: -625.078 where: short stacking energy: -248.980 Base-Backbone interact. energy: -0.438 local terms energy: -286.733322 where: bonds (distance) C4'-P energy: -58.089 bonds (distance) P-C4' energy: -58.848 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -72.098 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -876.554145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.554145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.360760 (E_RNA) where: Base-Base interactions energy: -598.108 where: short stacking energy: -242.738 Base-Backbone interact. energy: -0.759 local terms energy: -278.494335 where: bonds (distance) C4'-P energy: -55.079 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -63.570 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -73.985 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -864.073194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.073194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.521485 (E_RNA) where: Base-Base interactions energy: -613.294 where: short stacking energy: -246.293 Base-Backbone interact. energy: -0.361 local terms energy: -250.866125 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -59.441 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -63.220 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: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -832.151371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.151371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.370978 (E_RNA) where: Base-Base interactions energy: -569.123 where: short stacking energy: -235.604 Base-Backbone interact. energy: -2.530 local terms energy: -261.717511 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -54.499 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -44.472 tors. eta vs tors. theta energy: -70.166 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -804.366856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.366856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.565703 (E_RNA) where: Base-Base interactions energy: -573.500 where: short stacking energy: -217.413 Base-Backbone interact. energy: -0.179 local terms energy: -231.881180 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -62.826 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -769.366159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.366159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.959197 (E_RNA) where: Base-Base interactions energy: -520.284 where: short stacking energy: -221.492 Base-Backbone interact. energy: -1.192 local terms energy: -248.483684 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -57.891 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -67.327 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -760.997214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.997214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.847807 (E_RNA) where: Base-Base interactions energy: -523.767 where: short stacking energy: -214.307 Base-Backbone interact. energy: -2.011 local terms energy: -236.069542 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -65.381 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -731.170755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.170755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.856251 (E_RNA) where: Base-Base interactions energy: -518.258 where: short stacking energy: -187.916 Base-Backbone interact. energy: -0.864 local terms energy: -212.733951 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -54.801 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: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -706.299446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.299446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.912360 (E_RNA) where: Base-Base interactions energy: -481.093 where: short stacking energy: -201.225 Base-Backbone interact. energy: -0.492 local terms energy: -225.327678 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -61.413 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: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -650.808017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.808017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.346831 (E_RNA) where: Base-Base interactions energy: -449.323 where: short stacking energy: -170.732 Base-Backbone interact. energy: 0.753 local terms energy: -205.347962 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -878.397347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.397347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.886873 (E_RNA) where: Base-Base interactions energy: -595.083 where: short stacking energy: -244.123 Base-Backbone interact. energy: -0.987 local terms energy: -282.816077 where: bonds (distance) C4'-P energy: -57.196 bonds (distance) P-C4' energy: -55.856 flat angles C4'-P-C4' energy: -58.940 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -75.722 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: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -856.510156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.510156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.343717 (E_RNA) where: Base-Base interactions energy: -598.984 where: short stacking energy: -239.993 Base-Backbone interact. energy: -0.978 local terms energy: -257.382377 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -68.595 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: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -870.061840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.061840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.259981 (E_RNA) where: Base-Base interactions energy: -602.159 where: short stacking energy: -256.711 Base-Backbone interact. energy: -0.073 local terms energy: -270.028512 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -55.485 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -77.281 Dist. restrs. and SS energy: 2.198 (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: 367 Temperature: 1.050000 Total energy: -815.949039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.949039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.121044 (E_RNA) where: Base-Base interactions energy: -557.552 where: short stacking energy: -235.781 Base-Backbone interact. energy: -0.754 local terms energy: -259.789939 where: bonds (distance) C4'-P energy: -54.435 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -73.014 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -812.471601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.471601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.252548 (E_RNA) where: Base-Base interactions energy: -560.159 where: short stacking energy: -231.589 Base-Backbone interact. energy: -0.896 local terms energy: -253.196898 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -69.878 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -787.385154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.385154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.646952 (E_RNA) where: Base-Base interactions energy: -556.495 where: short stacking energy: -230.744 Base-Backbone interact. energy: 0.950 local terms energy: -232.101702 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -68.344 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -723.498500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.498500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.092635 (E_RNA) where: Base-Base interactions energy: -503.058 where: short stacking energy: -184.604 Base-Backbone interact. energy: -0.377 local terms energy: -220.657357 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -41.316 tors. eta vs tors. theta energy: -45.693 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: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -736.347094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.347094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.240777 (E_RNA) where: Base-Base interactions energy: -513.466 where: short stacking energy: -208.230 Base-Backbone interact. energy: 1.826 local terms energy: -225.777201 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -68.668 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -699.494077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.494077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.210296 (E_RNA) where: Base-Base interactions energy: -509.479 where: short stacking energy: -190.439 Base-Backbone interact. energy: 0.640 local terms energy: -191.370519 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -57.261 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -638.331189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.331189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.552548 (E_RNA) where: Base-Base interactions energy: -439.314 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.669 local terms energy: -204.978216 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.409 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -899.326632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.326632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.762371 (E_RNA) where: Base-Base interactions energy: -620.856 where: short stacking energy: -258.477 Base-Backbone interact. energy: -1.310 local terms energy: -277.596221 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -45.897 tors. eta vs tors. theta energy: -79.543 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: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -873.705759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.705759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.857341 (E_RNA) where: Base-Base interactions energy: -601.407 where: short stacking energy: -249.735 Base-Backbone interact. energy: -1.342 local terms energy: -272.108651 where: bonds (distance) C4'-P energy: -51.581 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -57.743 flat angles P-C4'-P energy: -45.239 tors. eta vs tors. theta energy: -68.176 Dist. restrs. and SS energy: 1.152 (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: 368 Temperature: 1.000000 Total energy: -845.612029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.612029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.550963 (E_RNA) where: Base-Base interactions energy: -570.988 where: short stacking energy: -248.854 Base-Backbone interact. energy: 0.694 local terms energy: -276.257501 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -77.154 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -831.944862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.944862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.936900 (E_RNA) where: Base-Base interactions energy: -567.121 where: short stacking energy: -244.061 Base-Backbone interact. energy: -0.766 local terms energy: -266.050236 where: bonds (distance) C4'-P energy: -49.861 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -72.814 Dist. restrs. and SS energy: 1.992 (S_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: 368 Temperature: 1.100000 Total energy: -809.829113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.829113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.285996 (E_RNA) where: Base-Base interactions energy: -561.345 where: short stacking energy: -230.705 Base-Backbone interact. energy: -0.396 local terms energy: -249.544427 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -43.065 tors. eta vs tors. theta energy: -67.986 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -776.831234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.831234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.142805 (E_RNA) where: Base-Base interactions energy: -544.809 where: short stacking energy: -220.830 Base-Backbone interact. energy: 0.928 local terms energy: -233.262412 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -58.388 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -749.158006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.158006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.569556 (E_RNA) where: Base-Base interactions energy: -531.312 where: short stacking energy: -209.002 Base-Backbone interact. energy: -0.647 local terms energy: -218.610035 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 1.412 (S_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: 368 Temperature: 1.250000 Total energy: -711.003114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.003114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.131192 (E_RNA) where: Base-Base interactions energy: -494.943 where: short stacking energy: -193.430 Base-Backbone interact. energy: -0.501 local terms energy: -216.687724 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 1.128 (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: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -727.311632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.311632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.210459 (E_RNA) where: Base-Base interactions energy: -516.451 where: short stacking energy: -218.523 Base-Backbone interact. energy: 0.116 local terms energy: -211.876229 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -61.802 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -636.213850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.213850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.637764 (E_RNA) where: Base-Base interactions energy: -429.956 where: short stacking energy: -158.688 Base-Backbone interact. energy: -0.577 local terms energy: -208.551776 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -890.349728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.349728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.708631 (E_RNA) where: Base-Base interactions energy: -594.336 where: short stacking energy: -246.692 Base-Backbone interact. energy: -0.748 local terms energy: -295.625167 where: bonds (distance) C4'-P energy: -61.301 bonds (distance) P-C4' energy: -56.426 flat angles C4'-P-C4' energy: -59.770 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -77.181 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -869.120877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.120877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.126019 (E_RNA) where: Base-Base interactions energy: -594.694 where: short stacking energy: -236.240 Base-Backbone interact. energy: 0.099 local terms energy: -275.530637 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -60.055 flat angles C4'-P-C4' energy: -63.358 flat angles P-C4'-P energy: -38.316 tors. eta vs tors. theta energy: -64.316 Dist. restrs. and SS energy: 1.005 (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: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -859.842268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.842268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.739800 (E_RNA) where: Base-Base interactions energy: -587.903 where: short stacking energy: -249.756 Base-Backbone interact. energy: -1.091 local terms energy: -271.745774 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -58.826 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -79.049 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: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -828.267309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.267309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.818137 (E_RNA) where: Base-Base interactions energy: -554.935 where: short stacking energy: -235.898 Base-Backbone interact. energy: -0.470 local terms energy: -274.412898 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -55.136 flat angles C4'-P-C4' energy: -56.008 flat angles P-C4'-P energy: -41.001 tors. eta vs tors. theta energy: -74.026 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: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -808.545114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.545114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.263806 (E_RNA) where: Base-Base interactions energy: -566.948 where: short stacking energy: -240.550 Base-Backbone interact. energy: -0.624 local terms energy: -242.692244 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -70.003 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -768.816045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.816045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.418408 (E_RNA) where: Base-Base interactions energy: -538.273 where: short stacking energy: -212.616 Base-Backbone interact. energy: -1.851 local terms energy: -229.294977 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -56.145 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -738.537674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.537674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.268438 (E_RNA) where: Base-Base interactions energy: -507.829 where: short stacking energy: -201.109 Base-Backbone interact. energy: -0.062 local terms energy: -231.377466 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -57.917 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -745.789430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.789430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.883172 (E_RNA) where: Base-Base interactions energy: -521.132 where: short stacking energy: -198.757 Base-Backbone interact. energy: -0.029 local terms energy: -225.722017 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -54.380 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: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -682.572877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.572877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.192580 (E_RNA) where: Base-Base interactions energy: -469.017 where: short stacking energy: -185.071 Base-Backbone interact. energy: -1.069 local terms energy: -215.106584 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -57.769 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -647.380424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.380424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.992577 (E_RNA) where: Base-Base interactions energy: -438.581 where: short stacking energy: -172.263 Base-Backbone interact. energy: 0.655 local terms energy: -215.066066 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 5.612 (S_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: 370 Temperature: 0.900000 Total energy: -878.966809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.966809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.161397 (E_RNA) where: Base-Base interactions energy: -603.501 where: short stacking energy: -249.850 Base-Backbone interact. energy: 2.198 local terms energy: -278.912577 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -58.058 flat angles C4'-P-C4' energy: -61.059 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -79.377 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -846.280196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.280196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.362031 (E_RNA) where: Base-Base interactions energy: -574.529 where: short stacking energy: -237.289 Base-Backbone interact. energy: -0.408 local terms energy: -272.424803 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -59.493 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -70.703 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: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -840.414740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.414740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.415836 (E_RNA) where: Base-Base interactions energy: -573.871 where: short stacking energy: -238.663 Base-Backbone interact. energy: -0.166 local terms energy: -268.378437 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -62.498 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -68.961 Dist. restrs. and SS energy: 2.001 (S_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: 370 Temperature: 1.050000 Total energy: -846.279583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.279583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.588068 (E_RNA) where: Base-Base interactions energy: -578.945 where: short stacking energy: -246.861 Base-Backbone interact. energy: -0.081 local terms energy: -267.562025 where: bonds (distance) C4'-P energy: -56.136 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -55.941 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -71.433 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -810.952060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.952060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.069900 (E_RNA) where: Base-Base interactions energy: -559.287 where: short stacking energy: -235.157 Base-Backbone interact. energy: -1.045 local terms energy: -251.738273 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -60.494 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -63.432 Dist. restrs. and SS energy: 1.118 (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: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -779.661896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.661896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.995519 (E_RNA) where: Base-Base interactions energy: -547.361 where: short stacking energy: -221.439 Base-Backbone interact. energy: -0.102 local terms energy: -233.532214 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -64.802 Dist. restrs. and SS energy: 1.334 (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: 370 Temperature: 1.200000 Total energy: -758.849703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.849703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.024109 (E_RNA) where: Base-Base interactions energy: -531.227 where: short stacking energy: -223.858 Base-Backbone interact. energy: -0.629 local terms energy: -228.168108 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -62.234 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -695.244145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.244145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.701825 (E_RNA) where: Base-Base interactions energy: -482.526 where: short stacking energy: -191.735 Base-Backbone interact. energy: -1.096 local terms energy: -212.080676 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -47.878 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: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -676.204120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.204120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.965973 (E_RNA) where: Base-Base interactions energy: -461.815 where: short stacking energy: -176.630 Base-Backbone interact. energy: -0.290 local terms energy: -215.861095 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -53.711 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -646.034785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.034785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.776527 (E_RNA) where: Base-Base interactions energy: -447.597 where: short stacking energy: -178.949 Base-Backbone interact. energy: -0.899 local terms energy: -201.280823 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -891.076583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.076583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.499513 (E_RNA) where: Base-Base interactions energy: -606.295 where: short stacking energy: -248.738 Base-Backbone interact. energy: -0.996 local terms energy: -285.208379 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -55.362 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -75.869 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: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -870.496567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.496567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.049485 (E_RNA) where: Base-Base interactions energy: -591.622 where: short stacking energy: -258.094 Base-Backbone interact. energy: -0.013 local terms energy: -280.131744 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -78.549 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -830.663547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.663547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.205736 (E_RNA) where: Base-Base interactions energy: -565.616 where: short stacking energy: -232.765 Base-Backbone interact. energy: -0.135 local terms energy: -265.454932 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -59.285 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -68.188 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -822.154353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.154353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.442629 (E_RNA) where: Base-Base interactions energy: -562.068 where: short stacking energy: -228.535 Base-Backbone interact. energy: -0.763 local terms energy: -260.612053 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -57.177 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -66.046 Dist. restrs. and SS energy: 1.288 (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: 371 Temperature: 1.100000 Total energy: -820.281984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.281984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.953516 (E_RNA) where: Base-Base interactions energy: -566.297 where: short stacking energy: -253.262 Base-Backbone interact. energy: 0.056 local terms energy: -255.712426 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -44.128 tors. eta vs tors. theta energy: -76.233 Dist. restrs. and SS energy: 1.672 (S_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: 371 Temperature: 1.150000 Total energy: -775.457430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.457430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.715902 (E_RNA) where: Base-Base interactions energy: -553.243 where: short stacking energy: -224.195 Base-Backbone interact. energy: -0.501 local terms energy: -222.972140 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -64.376 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -743.453189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.453189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.914968 (E_RNA) where: Base-Base interactions energy: -518.454 where: short stacking energy: -205.952 Base-Backbone interact. energy: 0.373 local terms energy: -225.834500 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -60.671 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -713.111027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.111027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.668253 (E_RNA) where: Base-Base interactions energy: -480.785 where: short stacking energy: -193.344 Base-Backbone interact. energy: -0.538 local terms energy: -233.344771 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -62.203 Dist. restrs. and SS energy: 1.557 (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: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -698.117446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.117446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.061289 (E_RNA) where: Base-Base interactions energy: -490.965 where: short stacking energy: -188.404 Base-Backbone interact. energy: 0.914 local terms energy: -209.010277 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -47.290 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: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -611.546851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.546851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.597812 (E_RNA) where: Base-Base interactions energy: -432.021 where: short stacking energy: -167.364 Base-Backbone interact. energy: 1.531 local terms energy: -187.107293 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -874.325515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.325515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.338181 (E_RNA) where: Base-Base interactions energy: -601.470 where: short stacking energy: -255.905 Base-Backbone interact. energy: -0.762 local terms energy: -273.106395 where: bonds (distance) C4'-P energy: -55.185 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -69.116 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: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -876.364594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.364594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.176545 (E_RNA) where: Base-Base interactions energy: -599.986 where: short stacking energy: -250.169 Base-Backbone interact. energy: -0.189 local terms energy: -277.001565 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -58.206 flat angles P-C4'-P energy: -41.702 tors. eta vs tors. theta energy: -79.641 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: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -837.772136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.772136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.700390 (E_RNA) where: Base-Base interactions energy: -569.865 where: short stacking energy: -228.586 Base-Backbone interact. energy: -0.049 local terms energy: -268.786423 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -56.440 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -71.486 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -807.517633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.517633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.549973 (E_RNA) where: Base-Base interactions energy: -567.888 where: short stacking energy: -228.277 Base-Backbone interact. energy: -1.230 local terms energy: -240.162024 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -63.663 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -806.933369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.933369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.572974 (E_RNA) where: Base-Base interactions energy: -554.256 where: short stacking energy: -224.101 Base-Backbone interact. energy: -1.254 local terms energy: -252.062512 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -52.397 flat angles C4'-P-C4' energy: -58.340 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -61.767 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -800.099151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.099151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.385926 (E_RNA) where: Base-Base interactions energy: -549.809 where: short stacking energy: -227.274 Base-Backbone interact. energy: -0.232 local terms energy: -251.345087 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -71.359 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: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -732.776718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.776718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.664825 (E_RNA) where: Base-Base interactions energy: -504.157 where: short stacking energy: -197.944 Base-Backbone interact. energy: -0.267 local terms energy: -229.240490 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -52.866 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -54.728 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -709.195889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.195889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.893058 (E_RNA) where: Base-Base interactions energy: -502.416 where: short stacking energy: -191.009 Base-Backbone interact. energy: -0.732 local terms energy: -206.744628 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -42.576 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: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -696.566050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.566050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.556852 (E_RNA) where: Base-Base interactions energy: -486.509 where: short stacking energy: -195.209 Base-Backbone interact. energy: -1.992 local terms energy: -209.055514 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -54.283 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -617.239003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.239003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.079874 (E_RNA) where: Base-Base interactions energy: -418.456 where: short stacking energy: -167.318 Base-Backbone interact. energy: 1.404 local terms energy: -203.027451 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -51.912 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -890.789046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.789046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.040997 (E_RNA) where: Base-Base interactions energy: -614.583 where: short stacking energy: -259.025 Base-Backbone interact. energy: -0.624 local terms energy: -275.833827 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -60.265 flat angles C4'-P-C4' energy: -60.105 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -75.993 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -845.100132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.100132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.101509 (E_RNA) where: Base-Base interactions energy: -585.181 where: short stacking energy: -252.055 Base-Backbone interact. energy: -0.110 local terms energy: -260.810661 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -41.707 tors. eta vs tors. theta energy: -71.813 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -856.192458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.192458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.426726 (E_RNA) where: Base-Base interactions energy: -595.683 where: short stacking energy: -237.582 Base-Backbone interact. energy: 0.748 local terms energy: -262.491564 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -60.493 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -70.117 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -827.808096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.808096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.239917 (E_RNA) where: Base-Base interactions energy: -582.538 where: short stacking energy: -245.402 Base-Backbone interact. energy: -0.115 local terms energy: -245.586214 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -78.037 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -783.253095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.253095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.921076 (E_RNA) where: Base-Base interactions energy: -549.400 where: short stacking energy: -205.818 Base-Backbone interact. energy: -0.482 local terms energy: -234.052867 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -42.455 tors. eta vs tors. theta energy: -52.920 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -781.756636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.756636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.161773 (E_RNA) where: Base-Base interactions energy: -537.799 where: short stacking energy: -208.983 Base-Backbone interact. energy: -0.712 local terms energy: -243.650629 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -59.645 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -789.166060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.166060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.617822 (E_RNA) where: Base-Base interactions energy: -549.450 where: short stacking energy: -230.196 Base-Backbone interact. energy: -0.160 local terms energy: -240.007529 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -69.022 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -727.746113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.746113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.884021 (E_RNA) where: Base-Base interactions energy: -507.331 where: short stacking energy: -207.371 Base-Backbone interact. energy: -1.424 local terms energy: -220.129195 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -61.285 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: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -704.075884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.075884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.820100 (E_RNA) where: Base-Base interactions energy: -485.788 where: short stacking energy: -205.564 Base-Backbone interact. energy: 4.075 local terms energy: -223.107058 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -63.575 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -655.037576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.037576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.057092 (E_RNA) where: Base-Base interactions energy: -454.788 where: short stacking energy: -197.668 Base-Backbone interact. energy: -0.521 local terms energy: -205.748366 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -52.582 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -53.258 Dist. restrs. and SS energy: 6.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -876.361692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.361692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.210716 (E_RNA) where: Base-Base interactions energy: -610.247 where: short stacking energy: -254.131 Base-Backbone interact. energy: -0.076 local terms energy: -266.886953 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -56.934 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -75.658 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -854.980092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.980092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.796979 (E_RNA) where: Base-Base interactions energy: -580.773 where: short stacking energy: -250.265 Base-Backbone interact. energy: -0.514 local terms energy: -274.510552 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -53.075 flat angles C4'-P-C4' energy: -56.287 flat angles P-C4'-P energy: -40.571 tors. eta vs tors. theta energy: -74.007 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -851.481684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.481684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.876027 (E_RNA) where: Base-Base interactions energy: -582.432 where: short stacking energy: -242.962 Base-Backbone interact. energy: -0.373 local terms energy: -269.431841 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -54.479 flat angles C4'-P-C4' energy: -58.642 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: -75.767 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -835.940044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.940044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.413825 (E_RNA) where: Base-Base interactions energy: -574.945 where: short stacking energy: -258.314 Base-Backbone interact. energy: -0.124 local terms energy: -261.345096 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -56.403 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -72.463 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: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -797.704459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.704459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.195618 (E_RNA) where: Base-Base interactions energy: -543.039 where: short stacking energy: -209.417 Base-Backbone interact. energy: -1.667 local terms energy: -253.490456 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -57.779 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -42.179 tors. eta vs tors. theta energy: -63.666 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: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -792.651088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.651088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.447746 (E_RNA) where: Base-Base interactions energy: -535.895 where: short stacking energy: -218.435 Base-Backbone interact. energy: -0.814 local terms energy: -256.738774 where: bonds (distance) C4'-P energy: -54.164 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -70.086 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: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -767.292965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.292965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.245988 (E_RNA) where: Base-Base interactions energy: -542.365 where: short stacking energy: -212.124 Base-Backbone interact. energy: 5.519 local terms energy: -231.399716 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -63.937 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: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -705.975249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.975249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.313107 (E_RNA) where: Base-Base interactions energy: -494.458 where: short stacking energy: -185.570 Base-Backbone interact. energy: 1.318 local terms energy: -214.173559 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -55.569 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -648.819882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.819882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.390542 (E_RNA) where: Base-Base interactions energy: -458.877 where: short stacking energy: -172.896 Base-Backbone interact. energy: -1.177 local terms energy: -194.336161 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 5.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -674.536330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.536330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.815258 (E_RNA) where: Base-Base interactions energy: -450.504 where: short stacking energy: -175.798 Base-Backbone interact. energy: -0.644 local terms energy: -225.666993 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -53.079 Dist. restrs. and SS energy: 2.279 (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: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -899.597637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.597637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.663456 (E_RNA) where: Base-Base interactions energy: -614.620 where: short stacking energy: -270.213 Base-Backbone interact. energy: 0.089 local terms energy: -286.132911 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -63.477 flat angles P-C4'-P energy: -47.084 tors. eta vs tors. theta energy: -78.329 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -870.838731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.838731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.951282 (E_RNA) where: Base-Base interactions energy: -605.721 where: short stacking energy: -238.780 Base-Backbone interact. energy: -0.707 local terms energy: -265.522528 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -53.086 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -81.884 Dist. restrs. and SS energy: 1.113 (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: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -843.529032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.529032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.483178 (E_RNA) where: Base-Base interactions energy: -567.387 where: short stacking energy: -230.478 Base-Backbone interact. energy: -1.102 local terms energy: -275.993451 where: bonds (distance) C4'-P energy: -54.331 bonds (distance) P-C4' energy: -53.356 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -42.081 tors. eta vs tors. theta energy: -71.336 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: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -803.613757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.613757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.882005 (E_RNA) where: Base-Base interactions energy: -558.681 where: short stacking energy: -233.389 Base-Backbone interact. energy: 3.390 local terms energy: -249.590666 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -40.788 tors. eta vs tors. theta energy: -69.145 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -801.608079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.608079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.487965 (E_RNA) where: Base-Base interactions energy: -553.897 where: short stacking energy: -236.689 Base-Backbone interact. energy: -0.377 local terms energy: -248.213023 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -54.546 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -78.094 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -791.903777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.903777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.197945 (E_RNA) where: Base-Base interactions energy: -538.916 where: short stacking energy: -230.517 Base-Backbone interact. energy: -0.681 local terms energy: -252.600988 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -52.878 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -71.770 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: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -760.121046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.121046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.610401 (E_RNA) where: Base-Base interactions energy: -514.126 where: short stacking energy: -219.844 Base-Backbone interact. energy: -1.954 local terms energy: -245.531045 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -64.261 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: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -714.737811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.737811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.385453 (E_RNA) where: Base-Base interactions energy: -494.149 where: short stacking energy: -202.010 Base-Backbone interact. energy: -0.382 local terms energy: -220.854407 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -51.271 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -55.588 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: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -660.099950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.099950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.340426 (E_RNA) where: Base-Base interactions energy: -448.467 where: short stacking energy: -179.172 Base-Backbone interact. energy: -0.774 local terms energy: -212.099279 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -658.359498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.359498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.216638 (E_RNA) where: Base-Base interactions energy: -460.151 where: short stacking energy: -173.413 Base-Backbone interact. energy: 4.504 local terms energy: -203.569378 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -51.454 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -52.423 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: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -875.943560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.943560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.824961 (E_RNA) where: Base-Base interactions energy: -604.787 where: short stacking energy: -254.319 Base-Backbone interact. energy: -0.884 local terms energy: -271.153795 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -56.600 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -74.241 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -858.688132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.688132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.625127 (E_RNA) where: Base-Base interactions energy: -588.809 where: short stacking energy: -247.911 Base-Backbone interact. energy: -0.448 local terms energy: -270.367860 where: bonds (distance) C4'-P energy: -54.057 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -42.036 tors. eta vs tors. theta energy: -72.867 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: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -831.562161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.562161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.004612 (E_RNA) where: Base-Base interactions energy: -567.558 where: short stacking energy: -230.910 Base-Backbone interact. energy: -0.267 local terms energy: -265.179162 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -60.009 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -67.085 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: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -836.471155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.471155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.882599 (E_RNA) where: Base-Base interactions energy: -585.249 where: short stacking energy: -243.448 Base-Backbone interact. energy: -0.198 local terms energy: -251.435842 where: bonds (distance) C4'-P energy: -50.309 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -66.578 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: 376 Temperature: 1.100000 Total energy: -788.398268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.398268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.478883 (E_RNA) where: Base-Base interactions energy: -543.808 where: short stacking energy: -229.757 Base-Backbone interact. energy: -0.547 local terms energy: -245.124141 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -53.728 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -68.189 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -793.641780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.641780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.461254 (E_RNA) where: Base-Base interactions energy: -552.439 where: short stacking energy: -225.330 Base-Backbone interact. energy: -0.483 local terms energy: -241.539289 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -70.612 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: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -757.662104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.662104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.938415 (E_RNA) where: Base-Base interactions energy: -523.674 where: short stacking energy: -200.624 Base-Backbone interact. energy: -1.390 local terms energy: -233.874659 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -41.006 tors. eta vs tors. theta energy: -54.299 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: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -713.118691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.118691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.814930 (E_RNA) where: Base-Base interactions energy: -487.672 where: short stacking energy: -192.289 Base-Backbone interact. energy: 4.327 local terms energy: -231.469580 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -57.596 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -688.026988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.026988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.051607 (E_RNA) where: Base-Base interactions energy: -486.941 where: short stacking energy: -196.332 Base-Backbone interact. energy: -0.185 local terms energy: -201.926181 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -47.587 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: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -673.012611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.012611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.809491 (E_RNA) where: Base-Base interactions energy: -482.948 where: short stacking energy: -188.989 Base-Backbone interact. energy: -1.057 local terms energy: -191.804838 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 2.797 (S_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: -873.772370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.772370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.648724 (E_RNA) where: Base-Base interactions energy: -590.744 where: short stacking energy: -254.525 Base-Backbone interact. energy: -0.075 local terms energy: -283.829631 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -58.390 flat angles C4'-P-C4' energy: -58.681 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -76.235 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: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -878.710329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.710329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.074291 (E_RNA) where: Base-Base interactions energy: -618.278 where: short stacking energy: -249.672 Base-Backbone interact. energy: -0.822 local terms energy: -259.974377 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -72.460 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -841.887864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.887864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.757140 (E_RNA) where: Base-Base interactions energy: -577.845 where: short stacking energy: -230.362 Base-Backbone interact. energy: -0.592 local terms energy: -265.352328 where: bonds (distance) C4'-P energy: -52.243 bonds (distance) P-C4' energy: -55.327 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -60.611 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -819.404862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.404862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.743912 (E_RNA) where: Base-Base interactions energy: -560.148 where: short stacking energy: -231.444 Base-Backbone interact. energy: -0.241 local terms energy: -260.354353 where: bonds (distance) C4'-P energy: -57.547 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -65.349 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -780.032306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.032306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.027824 (E_RNA) where: Base-Base interactions energy: -535.749 where: short stacking energy: -226.004 Base-Backbone interact. energy: -0.491 local terms energy: -244.787296 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -53.677 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -67.313 Dist. restrs. and SS energy: 0.996 (S_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: -784.736481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.736481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.977831 (E_RNA) where: Base-Base interactions energy: -547.760 where: short stacking energy: -235.139 Base-Backbone interact. energy: -1.250 local terms energy: -236.967848 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -65.672 Dist. restrs. and SS energy: 1.241 (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: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -745.962853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.962853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.462682 (E_RNA) where: Base-Base interactions energy: -505.842 where: short stacking energy: -192.296 Base-Backbone interact. energy: -0.746 local terms energy: -239.874787 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -52.943 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -54.662 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: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -696.366479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.366479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.112384 (E_RNA) where: Base-Base interactions energy: -485.895 where: short stacking energy: -182.928 Base-Backbone interact. energy: 2.768 local terms energy: -213.984835 where: bonds (distance) C4'-P energy: -53.234 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -696.802017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.802017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.189545 (E_RNA) where: Base-Base interactions energy: -484.327 where: short stacking energy: -187.345 Base-Backbone interact. energy: -1.937 local terms energy: -210.925535 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -621.274008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.274008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.547124 (E_RNA) where: Base-Base interactions energy: -430.375 where: short stacking energy: -159.380 Base-Backbone interact. energy: -1.006 local terms energy: -194.165679 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -884.973628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.973628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.133559 (E_RNA) where: Base-Base interactions energy: -619.061 where: short stacking energy: -258.947 Base-Backbone interact. energy: -1.287 local terms energy: -266.785252 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -57.384 flat angles P-C4'-P energy: -41.286 tors. eta vs tors. theta energy: -70.378 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: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -869.330977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.330977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.752640 (E_RNA) where: Base-Base interactions energy: -593.233 where: short stacking energy: -248.179 Base-Backbone interact. energy: -1.184 local terms energy: -275.335960 where: bonds (distance) C4'-P energy: -51.099 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -57.342 flat angles P-C4'-P energy: -42.173 tors. eta vs tors. theta energy: -72.525 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: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -847.788091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.788091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.428114 (E_RNA) where: Base-Base interactions energy: -587.941 where: short stacking energy: -246.799 Base-Backbone interact. energy: -1.001 local terms energy: -260.669834 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -72.889 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -816.724764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.724764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.282654 (E_RNA) where: Base-Base interactions energy: -569.444 where: short stacking energy: -223.296 Base-Backbone interact. energy: 0.888 local terms energy: -249.727220 where: bonds (distance) C4'-P energy: -49.448 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -64.240 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -778.222451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.222451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.491851 (E_RNA) where: Base-Base interactions energy: -528.979 where: short stacking energy: -224.713 Base-Backbone interact. energy: -0.658 local terms energy: -249.854793 where: bonds (distance) C4'-P energy: -54.705 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -54.425 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -66.389 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -766.905818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.905818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.434362 (E_RNA) where: Base-Base interactions energy: -541.938 where: short stacking energy: -221.460 Base-Backbone interact. energy: -1.196 local terms energy: -224.300250 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -58.776 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: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -745.868267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.868267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.848098 (E_RNA) where: Base-Base interactions energy: -520.918 where: short stacking energy: -212.300 Base-Backbone interact. energy: -0.452 local terms energy: -225.478345 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -38.045 tors. eta vs tors. theta energy: -55.081 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -723.687442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.687442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.335373 (E_RNA) where: Base-Base interactions energy: -521.065 where: short stacking energy: -197.591 Base-Backbone interact. energy: 0.344 local terms energy: -203.613768 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -57.274 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: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -655.983452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.983452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.614561 (E_RNA) where: Base-Base interactions energy: -465.290 where: short stacking energy: -192.839 Base-Backbone interact. energy: -1.007 local terms energy: -194.316663 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 4.631 (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: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -649.326955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.326955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.905127 (E_RNA) where: Base-Base interactions energy: -459.313 where: short stacking energy: -173.530 Base-Backbone interact. energy: 2.130 local terms energy: -198.721702 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -897.908308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.908308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.104157 (E_RNA) where: Base-Base interactions energy: -627.367 where: short stacking energy: -278.275 Base-Backbone interact. energy: 0.807 local terms energy: -272.773416 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -45.032 tors. eta vs tors. theta energy: -76.077 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -867.797651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.797651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.644072 (E_RNA) where: Base-Base interactions energy: -606.814 where: short stacking energy: -254.066 Base-Backbone interact. energy: -0.283 local terms energy: -261.547241 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -56.851 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -73.735 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -844.283563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.283563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.007711 (E_RNA) where: Base-Base interactions energy: -596.656 where: short stacking energy: -238.533 Base-Backbone interact. energy: -0.406 local terms energy: -247.945939 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -68.232 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -816.291999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.291999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.777031 (E_RNA) where: Base-Base interactions energy: -559.591 where: short stacking energy: -236.537 Base-Backbone interact. energy: 0.559 local terms energy: -258.744778 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -55.623 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -67.354 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -777.492394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.492394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.628541 (E_RNA) where: Base-Base interactions energy: -537.339 where: short stacking energy: -215.714 Base-Backbone interact. energy: -0.928 local terms energy: -240.361277 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -52.306 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -60.322 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -765.637625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.637625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.298221 (E_RNA) where: Base-Base interactions energy: -540.690 where: short stacking energy: -216.201 Base-Backbone interact. energy: -0.598 local terms energy: -226.010337 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -58.854 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -772.547385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.547385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.436205 (E_RNA) where: Base-Base interactions energy: -531.938 where: short stacking energy: -213.633 Base-Backbone interact. energy: -1.406 local terms energy: -240.092294 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -37.687 tors. eta vs tors. theta energy: -63.948 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: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -712.598727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.598727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.004594 (E_RNA) where: Base-Base interactions energy: -520.411 where: short stacking energy: -199.120 Base-Backbone interact. energy: 7.464 local terms energy: -200.057559 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -55.381 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -654.615301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.615301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.630390 (E_RNA) where: Base-Base interactions energy: -450.386 where: short stacking energy: -185.187 Base-Backbone interact. energy: -2.052 local terms energy: -206.193058 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -51.086 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -56.841 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -636.202948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.202948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.060063 (E_RNA) where: Base-Base interactions energy: -450.973 where: short stacking energy: -168.739 Base-Backbone interact. energy: -0.866 local terms energy: -186.221762 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -885.085741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.085741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.595494 (E_RNA) where: Base-Base interactions energy: -588.099 where: short stacking energy: -256.430 Base-Backbone interact. energy: -0.478 local terms energy: -297.018485 where: bonds (distance) C4'-P energy: -52.708 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -61.397 flat angles P-C4'-P energy: -44.886 tors. eta vs tors. theta energy: -80.092 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -858.192350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.192350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.209762 (E_RNA) where: Base-Base interactions energy: -583.375 where: short stacking energy: -254.793 Base-Backbone interact. energy: -0.971 local terms energy: -274.863819 where: bonds (distance) C4'-P energy: -50.201 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -56.174 flat angles P-C4'-P energy: -48.852 tors. eta vs tors. theta energy: -73.373 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: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -859.236475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.236475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.079890 (E_RNA) where: Base-Base interactions energy: -600.184 where: short stacking energy: -241.344 Base-Backbone interact. energy: -1.359 local terms energy: -258.537059 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -60.376 flat angles C4'-P-C4' energy: -59.124 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -65.257 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: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -824.080199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.080199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.973684 (E_RNA) where: Base-Base interactions energy: -570.671 where: short stacking energy: -225.957 Base-Backbone interact. energy: -0.994 local terms energy: -254.308663 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -70.745 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: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -790.984715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.984715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.111624 (E_RNA) where: Base-Base interactions energy: -543.411 where: short stacking energy: -220.284 Base-Backbone interact. energy: 0.049 local terms energy: -248.750124 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -59.914 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -63.680 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -778.451774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.451774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.206840 (E_RNA) where: Base-Base interactions energy: -554.588 where: short stacking energy: -224.681 Base-Backbone interact. energy: -0.311 local terms energy: -224.308072 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -62.926 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -765.642941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.642941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.205808 (E_RNA) where: Base-Base interactions energy: -531.424 where: short stacking energy: -217.121 Base-Backbone interact. energy: -0.854 local terms energy: -233.928051 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -67.145 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: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -716.246167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.246167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.152922 (E_RNA) where: Base-Base interactions energy: -500.963 where: short stacking energy: -206.396 Base-Backbone interact. energy: 1.989 local terms energy: -218.178427 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -54.416 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -668.321213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.321213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.137652 (E_RNA) where: Base-Base interactions energy: -453.245 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.399 local terms energy: -215.493462 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -646.038676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.038676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.870786 (E_RNA) where: Base-Base interactions energy: -452.242 where: short stacking energy: -192.272 Base-Backbone interact. energy: -0.896 local terms energy: -196.732172 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -866.292355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.292355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.786110 (E_RNA) where: Base-Base interactions energy: -583.286 where: short stacking energy: -251.351 Base-Backbone interact. energy: 0.310 local terms energy: -283.810012 where: bonds (distance) C4'-P energy: -51.591 bonds (distance) P-C4' energy: -55.270 flat angles C4'-P-C4' energy: -60.770 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -74.702 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: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -871.019417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.019417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.235275 (E_RNA) where: Base-Base interactions energy: -611.468 where: short stacking energy: -245.724 Base-Backbone interact. energy: 0.627 local terms energy: -261.393534 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -73.733 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -857.156480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.156480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.602418 (E_RNA) where: Base-Base interactions energy: -593.424 where: short stacking energy: -254.575 Base-Backbone interact. energy: -0.394 local terms energy: -265.421919 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -38.286 tors. eta vs tors. theta energy: -74.267 Dist. restrs. and SS energy: 1.446 (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: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -827.375196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.375196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.302640 (E_RNA) where: Base-Base interactions energy: -564.556 where: short stacking energy: -231.291 Base-Backbone interact. energy: -0.841 local terms energy: -262.906172 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -55.585 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -70.195 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -797.114305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.114305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.940104 (E_RNA) where: Base-Base interactions energy: -547.565 where: short stacking energy: -232.797 Base-Backbone interact. energy: 2.281 local terms energy: -252.656304 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -51.944 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -73.130 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: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -751.375301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.375301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.616745 (E_RNA) where: Base-Base interactions energy: -523.186 where: short stacking energy: -200.569 Base-Backbone interact. energy: -1.392 local terms energy: -229.038870 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -53.395 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -762.830688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.830688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.628687 (E_RNA) where: Base-Base interactions energy: -536.539 where: short stacking energy: -213.705 Base-Backbone interact. energy: -0.550 local terms energy: -226.540418 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -59.444 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -52.581 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -706.611539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.611539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.832633 (E_RNA) where: Base-Base interactions energy: -499.603 where: short stacking energy: -195.486 Base-Backbone interact. energy: -0.864 local terms energy: -209.365442 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -48.888 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: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -691.203093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.203093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.402655 (E_RNA) where: Base-Base interactions energy: -484.353 where: short stacking energy: -189.499 Base-Backbone interact. energy: -2.020 local terms energy: -206.029741 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 1.200 (S_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: 381 Temperature: 1.350000 Total energy: -632.778642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.778642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.455705 (E_RNA) where: Base-Base interactions energy: -453.112 where: short stacking energy: -182.914 Base-Backbone interact. energy: -0.533 local terms energy: -180.810120 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -886.803014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.803014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.208750 (E_RNA) where: Base-Base interactions energy: -619.024 where: short stacking energy: -247.113 Base-Backbone interact. energy: -1.427 local terms energy: -266.758429 where: bonds (distance) C4'-P energy: -52.154 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -56.342 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -73.033 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: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -860.432853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.432853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.912543 (E_RNA) where: Base-Base interactions energy: -600.788 where: short stacking energy: -255.173 Base-Backbone interact. energy: 0.347 local terms energy: -260.470642 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -57.708 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -79.255 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: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -849.551368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.551368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.413063 (E_RNA) where: Base-Base interactions energy: -582.763 where: short stacking energy: -242.094 Base-Backbone interact. energy: -0.401 local terms energy: -268.249435 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -64.008 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -75.092 Dist. restrs. and SS energy: 1.862 (S_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: 382 Temperature: 1.050000 Total energy: -812.668005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.668005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.637563 (E_RNA) where: Base-Base interactions energy: -559.741 where: short stacking energy: -233.976 Base-Backbone interact. energy: -0.989 local terms energy: -252.908053 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -42.692 tors. eta vs tors. theta energy: -72.077 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -784.839933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.839933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.047874 (E_RNA) where: Base-Base interactions energy: -541.557 where: short stacking energy: -220.861 Base-Backbone interact. energy: 1.727 local terms energy: -246.218165 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -55.779 flat angles C4'-P-C4' energy: -57.569 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -58.585 Dist. restrs. and SS energy: 1.208 (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: 382 Temperature: 1.150000 Total energy: -785.382844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.382844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.022660 (E_RNA) where: Base-Base interactions energy: -545.121 where: short stacking energy: -219.920 Base-Backbone interact. energy: 0.478 local terms energy: -241.379614 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -61.701 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -749.414491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.414491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.027708 (E_RNA) where: Base-Base interactions energy: -532.791 where: short stacking energy: -204.515 Base-Backbone interact. energy: 1.273 local terms energy: -218.509316 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -57.719 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: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -748.177954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.177954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.562256 (E_RNA) where: Base-Base interactions energy: -516.848 where: short stacking energy: -208.370 Base-Backbone interact. energy: -0.870 local terms energy: -230.844566 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -57.899 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -679.988775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.988775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.209725 (E_RNA) where: Base-Base interactions energy: -479.471 where: short stacking energy: -188.586 Base-Backbone interact. energy: 4.116 local terms energy: -205.854650 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -49.659 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -634.088465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.088465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.495820 (E_RNA) where: Base-Base interactions energy: -443.444 where: short stacking energy: -166.195 Base-Backbone interact. energy: -1.438 local terms energy: -194.613210 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -898.388783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.388783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.936021 (E_RNA) where: Base-Base interactions energy: -626.056 where: short stacking energy: -267.479 Base-Backbone interact. energy: 0.742 local terms energy: -273.621941 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -61.839 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -70.460 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: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -866.943727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.943727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.281565 (E_RNA) where: Base-Base interactions energy: -590.097 where: short stacking energy: -245.254 Base-Backbone interact. energy: -0.313 local terms energy: -277.871556 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -39.737 tors. eta vs tors. theta energy: -78.153 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -818.665677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.665677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.404111 (E_RNA) where: Base-Base interactions energy: -571.574 where: short stacking energy: -218.919 Base-Backbone interact. energy: -0.649 local terms energy: -247.181067 where: bonds (distance) C4'-P energy: -54.363 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -44.298 tors. eta vs tors. theta energy: -59.271 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -815.511738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.511738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.166981 (E_RNA) where: Base-Base interactions energy: -561.175 where: short stacking energy: -236.429 Base-Backbone interact. energy: 1.128 local terms energy: -258.120069 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -66.376 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -802.493680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.493680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.756473 (E_RNA) where: Base-Base interactions energy: -565.013 where: short stacking energy: -235.895 Base-Backbone interact. energy: 1.105 local terms energy: -238.848033 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -75.605 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: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -780.780980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.780980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.278099 (E_RNA) where: Base-Base interactions energy: -540.371 where: short stacking energy: -225.977 Base-Backbone interact. energy: 1.152 local terms energy: -243.059179 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -54.273 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -67.590 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -740.297324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.297324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.479713 (E_RNA) where: Base-Base interactions energy: -530.897 where: short stacking energy: -203.709 Base-Backbone interact. energy: 1.411 local terms energy: -211.993777 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -36.482 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -57.988 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -740.671509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.671509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.802484 (E_RNA) where: Base-Base interactions energy: -501.004 where: short stacking energy: -198.733 Base-Backbone interact. energy: -0.265 local terms energy: -240.533927 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -69.299 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -678.878621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.878621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.712539 (E_RNA) where: Base-Base interactions energy: -471.240 where: short stacking energy: -183.152 Base-Backbone interact. energy: 2.192 local terms energy: -210.664211 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -46.509 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -654.229818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.229818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.007138 (E_RNA) where: Base-Base interactions energy: -457.191 where: short stacking energy: -183.815 Base-Backbone interact. energy: -0.953 local terms energy: -205.862973 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: 9.777 (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: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -889.670602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.670602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.409024 (E_RNA) where: Base-Base interactions energy: -618.598 where: short stacking energy: -240.416 Base-Backbone interact. energy: -0.652 local terms energy: -271.158996 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -56.243 flat angles C4'-P-C4' energy: -50.527 flat angles P-C4'-P energy: -46.745 tors. eta vs tors. theta energy: -70.962 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -849.224077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.224077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.996506 (E_RNA) where: Base-Base interactions energy: -582.504 where: short stacking energy: -241.564 Base-Backbone interact. energy: -0.936 local terms energy: -266.557020 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -46.575 tors. eta vs tors. theta energy: -74.015 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -842.195714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.195714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.715306 (E_RNA) where: Base-Base interactions energy: -589.986 where: short stacking energy: -256.181 Base-Backbone interact. energy: -0.455 local terms energy: -252.273996 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -73.891 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: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -819.576356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.576356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.439473 (E_RNA) where: Base-Base interactions energy: -561.764 where: short stacking energy: -241.791 Base-Backbone interact. energy: -0.279 local terms energy: -259.396199 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -51.960 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -71.587 Dist. restrs. and SS energy: 1.863 (S_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: 384 Temperature: 1.100000 Total energy: -804.382768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.382768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.902069 (E_RNA) where: Base-Base interactions energy: -554.229 where: short stacking energy: -238.104 Base-Backbone interact. energy: -0.067 local terms energy: -250.605210 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -68.178 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: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -794.303829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.303829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.810393 (E_RNA) where: Base-Base interactions energy: -554.534 where: short stacking energy: -218.002 Base-Backbone interact. energy: -0.271 local terms energy: -242.005044 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -60.662 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -732.645221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.645221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.988731 (E_RNA) where: Base-Base interactions energy: -499.481 where: short stacking energy: -195.305 Base-Backbone interact. energy: 1.170 local terms energy: -235.678152 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -62.636 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -729.299824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.299824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.912243 (E_RNA) where: Base-Base interactions energy: -507.071 where: short stacking energy: -197.616 Base-Backbone interact. energy: -0.360 local terms energy: -223.481056 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -53.172 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -670.127948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.127948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.079135 (E_RNA) where: Base-Base interactions energy: -469.322 where: short stacking energy: -179.092 Base-Backbone interact. energy: -1.034 local terms energy: -205.722526 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -681.116460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.116460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.991865 (E_RNA) where: Base-Base interactions energy: -472.712 where: short stacking energy: -176.693 Base-Backbone interact. energy: -1.595 local terms energy: -208.685131 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -898.273068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.273068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.830128 (E_RNA) where: Base-Base interactions energy: -639.954 where: short stacking energy: -259.046 Base-Backbone interact. energy: -1.151 local terms energy: -257.725727 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -56.834 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -68.934 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: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -858.728667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.728667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.589158 (E_RNA) where: Base-Base interactions energy: -585.481 where: short stacking energy: -247.696 Base-Backbone interact. energy: -0.209 local terms energy: -274.899638 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -44.511 tors. eta vs tors. theta energy: -75.537 Dist. restrs. and SS energy: 1.860 (S_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: 385 Temperature: 1.000000 Total energy: -827.442305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.442305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.804982 (E_RNA) where: Base-Base interactions energy: -574.786 where: short stacking energy: -234.718 Base-Backbone interact. energy: -0.400 local terms energy: -252.618519 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -64.807 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -808.823686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.823686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.873069 (E_RNA) where: Base-Base interactions energy: -568.001 where: short stacking energy: -237.761 Base-Backbone interact. energy: -1.075 local terms energy: -241.796825 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -42.329 tors. eta vs tors. theta energy: -65.891 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -785.992634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.992634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.609959 (E_RNA) where: Base-Base interactions energy: -559.382 where: short stacking energy: -220.944 Base-Backbone interact. energy: -0.241 local terms energy: -226.986718 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -61.936 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: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -780.726130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.726130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.797735 (E_RNA) where: Base-Base interactions energy: -547.402 where: short stacking energy: -210.276 Base-Backbone interact. energy: -2.311 local terms energy: -233.121084 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -57.791 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -720.551856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.551856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.470640 (E_RNA) where: Base-Base interactions energy: -502.605 where: short stacking energy: -194.288 Base-Backbone interact. energy: 0.243 local terms energy: -220.108027 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -54.337 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -54.027 Dist. restrs. and SS energy: 1.919 (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: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -712.681335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.681335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.734008 (E_RNA) where: Base-Base interactions energy: -495.276 where: short stacking energy: -189.058 Base-Backbone interact. energy: 0.245 local terms energy: -218.703261 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -56.384 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: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -680.714561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.714561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.216968 (E_RNA) where: Base-Base interactions energy: -482.352 where: short stacking energy: -190.425 Base-Backbone interact. energy: 0.500 local terms energy: -202.364808 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 3.502 (S_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: 385 Temperature: 1.350000 Total energy: -659.492097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.492097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.391622 (E_RNA) where: Base-Base interactions energy: -462.540 where: short stacking energy: -184.855 Base-Backbone interact. energy: -1.410 local terms energy: -197.441866 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -53.791 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -891.050769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.050769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.276483 (E_RNA) where: Base-Base interactions energy: -615.077 where: short stacking energy: -256.840 Base-Backbone interact. energy: -0.802 local terms energy: -275.397915 where: bonds (distance) C4'-P energy: -50.265 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -74.580 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: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -861.555564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.555564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.692928 (E_RNA) where: Base-Base interactions energy: -593.017 where: short stacking energy: -249.394 Base-Backbone interact. energy: 2.024 local terms energy: -271.699979 where: bonds (distance) C4'-P energy: -56.209 bonds (distance) P-C4' energy: -59.044 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -68.762 Dist. restrs. and SS energy: 1.137 (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: 386 Temperature: 1.000000 Total energy: -831.524333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.524333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.234917 (E_RNA) where: Base-Base interactions energy: -568.112 where: short stacking energy: -226.006 Base-Backbone interact. energy: -0.360 local terms energy: -264.763753 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -52.374 flat angles C4'-P-C4' energy: -63.178 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -70.426 Dist. restrs. and SS energy: 1.711 (S_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: 386 Temperature: 1.050000 Total energy: -811.548319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.548319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.671850 (E_RNA) where: Base-Base interactions energy: -552.267 where: short stacking energy: -232.551 Base-Backbone interact. energy: 0.244 local terms energy: -260.649369 where: bonds (distance) C4'-P energy: -55.882 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -72.431 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -790.339821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.339821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.094243 (E_RNA) where: Base-Base interactions energy: -543.791 where: short stacking energy: -226.743 Base-Backbone interact. energy: -0.332 local terms energy: -247.970926 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -65.591 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: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -763.162882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.162882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.745255 (E_RNA) where: Base-Base interactions energy: -533.168 where: short stacking energy: -217.336 Base-Backbone interact. energy: -0.803 local terms energy: -231.774349 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -53.949 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: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -710.324043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.324043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.052900 (E_RNA) where: Base-Base interactions energy: -499.761 where: short stacking energy: -192.193 Base-Backbone interact. energy: -1.419 local terms energy: -209.872267 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -57.073 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -737.944138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.944138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.100161 (E_RNA) where: Base-Base interactions energy: -509.071 where: short stacking energy: -204.143 Base-Backbone interact. energy: 1.637 local terms energy: -231.666129 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -57.835 Dist. restrs. and SS energy: 1.156 (S_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: 386 Temperature: 1.300000 Total energy: -695.976742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.976742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.067812 (E_RNA) where: Base-Base interactions energy: -475.405 where: short stacking energy: -176.380 Base-Backbone interact. energy: -0.765 local terms energy: -224.898407 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -57.284 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -669.626002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.626002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.730271 (E_RNA) where: Base-Base interactions energy: -459.504 where: short stacking energy: -185.079 Base-Backbone interact. energy: 0.299 local terms energy: -212.837867 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -881.732783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.732783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.596032 (E_RNA) where: Base-Base interactions energy: -617.934 where: short stacking energy: -263.653 Base-Backbone interact. energy: 0.942 local terms energy: -265.603977 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -58.261 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -73.218 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: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -846.565996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.565996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.923558 (E_RNA) where: Base-Base interactions energy: -580.977 where: short stacking energy: -254.550 Base-Backbone interact. energy: -0.378 local terms energy: -266.568372 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -61.569 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -72.622 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -872.030789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.030789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.206398 (E_RNA) where: Base-Base interactions energy: -598.354 where: short stacking energy: -263.963 Base-Backbone interact. energy: -0.473 local terms energy: -275.379686 where: bonds (distance) C4'-P energy: -52.955 bonds (distance) P-C4' energy: -54.000 flat angles C4'-P-C4' energy: -60.037 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -72.828 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -819.070013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.070013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.968836 (E_RNA) where: Base-Base interactions energy: -576.239 where: short stacking energy: -231.711 Base-Backbone interact. energy: -0.080 local terms energy: -244.650347 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -50.558 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -65.341 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: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -780.637656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.637656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.598315 (E_RNA) where: Base-Base interactions energy: -540.767 where: short stacking energy: -230.636 Base-Backbone interact. energy: -0.408 local terms energy: -240.422910 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -67.296 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: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -780.647316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.647316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.569331 (E_RNA) where: Base-Base interactions energy: -535.479 where: short stacking energy: -215.522 Base-Backbone interact. energy: -0.548 local terms energy: -245.542007 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -56.494 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -64.558 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: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -740.924108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.924108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.297893 (E_RNA) where: Base-Base interactions energy: -494.278 where: short stacking energy: -188.792 Base-Backbone interact. energy: -0.191 local terms energy: -246.829183 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -64.184 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: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -723.240192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.240192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.649105 (E_RNA) where: Base-Base interactions energy: -504.221 where: short stacking energy: -196.307 Base-Backbone interact. energy: 3.868 local terms energy: -224.295714 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -58.176 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -679.385829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.385829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.192152 (E_RNA) where: Base-Base interactions energy: -488.224 where: short stacking energy: -181.055 Base-Backbone interact. energy: -0.713 local terms energy: -191.254907 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -676.031104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.031104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.495771 (E_RNA) where: Base-Base interactions energy: -472.462 where: short stacking energy: -176.035 Base-Backbone interact. energy: 0.732 local terms energy: -204.766233 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -871.717029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.717029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.302630 (E_RNA) where: Base-Base interactions energy: -608.029 where: short stacking energy: -243.365 Base-Backbone interact. energy: -0.675 local terms energy: -263.598313 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -57.346 flat angles P-C4'-P energy: -43.643 tors. eta vs tors. theta energy: -71.268 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: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -852.804529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.804529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.798096 (E_RNA) where: Base-Base interactions energy: -587.216 where: short stacking energy: -245.742 Base-Backbone interact. energy: -0.399 local terms energy: -267.183254 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -70.810 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: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -837.357079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.357079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.583016 (E_RNA) where: Base-Base interactions energy: -571.950 where: short stacking energy: -231.550 Base-Backbone interact. energy: -0.215 local terms energy: -266.417291 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -41.000 tors. eta vs tors. theta energy: -69.718 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -820.731679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.731679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.763656 (E_RNA) where: Base-Base interactions energy: -556.768 where: short stacking energy: -238.630 Base-Backbone interact. energy: -0.363 local terms energy: -264.631697 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -75.343 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: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -773.821356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.821356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.635000 (E_RNA) where: Base-Base interactions energy: -543.310 where: short stacking energy: -218.830 Base-Backbone interact. energy: 0.104 local terms energy: -231.428817 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -59.382 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -752.112976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.112976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.978331 (E_RNA) where: Base-Base interactions energy: -505.992 where: short stacking energy: -180.669 Base-Backbone interact. energy: -1.310 local terms energy: -245.675940 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -54.599 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: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -736.068041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.068041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.599837 (E_RNA) where: Base-Base interactions energy: -498.656 where: short stacking energy: -201.504 Base-Backbone interact. energy: 0.095 local terms energy: -238.038907 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -61.201 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: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -692.840763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.840763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.413394 (E_RNA) where: Base-Base interactions energy: -486.293 where: short stacking energy: -182.344 Base-Backbone interact. energy: 1.865 local terms energy: -209.985891 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -45.716 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: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -685.277154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.277154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.717461 (E_RNA) where: Base-Base interactions energy: -490.627 where: short stacking energy: -173.961 Base-Backbone interact. energy: 0.514 local terms energy: -198.603591 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -672.092356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.092356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.948416 (E_RNA) where: Base-Base interactions energy: -460.909 where: short stacking energy: -180.100 Base-Backbone interact. energy: -0.458 local terms energy: -212.581575 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 1.856 (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: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -879.709852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.709852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.398987 (E_RNA) where: Base-Base interactions energy: -612.741 where: short stacking energy: -261.029 Base-Backbone interact. energy: -0.401 local terms energy: -268.256361 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -62.650 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -74.319 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -867.693949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.693949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.832570 (E_RNA) where: Base-Base interactions energy: -597.931 where: short stacking energy: -259.388 Base-Backbone interact. energy: -0.172 local terms energy: -271.729407 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -60.094 flat angles P-C4'-P energy: -43.526 tors. eta vs tors. theta energy: -75.299 Dist. restrs. and SS energy: 2.139 (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: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -843.209083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.209083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.116932 (E_RNA) where: Base-Base interactions energy: -577.318 where: short stacking energy: -237.065 Base-Backbone interact. energy: -0.639 local terms energy: -266.159657 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -43.928 tors. eta vs tors. theta energy: -75.782 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -837.243052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.243052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.502582 (E_RNA) where: Base-Base interactions energy: -592.561 where: short stacking energy: -239.464 Base-Backbone interact. energy: -0.745 local terms energy: -246.196497 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -56.614 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -75.932 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -769.238185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.238185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.833897 (E_RNA) where: Base-Base interactions energy: -529.113 where: short stacking energy: -216.394 Base-Backbone interact. energy: -1.879 local terms energy: -238.841567 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -59.785 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: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -776.698530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.698530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.444266 (E_RNA) where: Base-Base interactions energy: -550.876 where: short stacking energy: -220.313 Base-Backbone interact. energy: -0.600 local terms energy: -225.968762 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -62.427 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -742.816869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.816869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.206783 (E_RNA) where: Base-Base interactions energy: -521.936 where: short stacking energy: -206.647 Base-Backbone interact. energy: -0.464 local terms energy: -220.806507 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -47.889 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -59.812 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -715.407004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.407004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.033475 (E_RNA) where: Base-Base interactions energy: -509.881 where: short stacking energy: -202.362 Base-Backbone interact. energy: -0.633 local terms energy: -205.520066 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -53.596 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: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -670.238720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.238720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.382946 (E_RNA) where: Base-Base interactions energy: -491.068 where: short stacking energy: -182.716 Base-Backbone interact. energy: 2.099 local terms energy: -182.414436 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -663.192998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.192998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.617478 (E_RNA) where: Base-Base interactions energy: -470.103 where: short stacking energy: -188.430 Base-Backbone interact. energy: -1.112 local terms energy: -195.402461 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -902.044631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.044631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.336365 (E_RNA) where: Base-Base interactions energy: -607.731 where: short stacking energy: -265.373 Base-Backbone interact. energy: -0.104 local terms energy: -294.501619 where: bonds (distance) C4'-P energy: -57.715 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -61.422 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -83.404 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: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -892.247364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.247364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.001037 (E_RNA) where: Base-Base interactions energy: -612.397 where: short stacking energy: -269.841 Base-Backbone interact. energy: -0.343 local terms energy: -281.260698 where: bonds (distance) C4'-P energy: -50.835 bonds (distance) P-C4' energy: -54.168 flat angles C4'-P-C4' energy: -58.360 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -75.089 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: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -856.936397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.936397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.722564 (E_RNA) where: Base-Base interactions energy: -581.627 where: short stacking energy: -242.099 Base-Backbone interact. energy: -1.234 local terms energy: -275.861122 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -57.558 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -40.423 tors. eta vs tors. theta energy: -74.632 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -838.279521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.279521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.920646 (E_RNA) where: Base-Base interactions energy: -582.315 where: short stacking energy: -239.610 Base-Backbone interact. energy: -0.525 local terms energy: -256.080147 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -55.772 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -72.263 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: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -788.425770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.425770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.101017 (E_RNA) where: Base-Base interactions energy: -535.433 where: short stacking energy: -230.665 Base-Backbone interact. energy: 1.749 local terms energy: -255.417773 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -42.269 tors. eta vs tors. theta energy: -69.911 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -753.759826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.759826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.406187 (E_RNA) where: Base-Base interactions energy: -520.985 where: short stacking energy: -209.591 Base-Backbone interact. energy: 0.411 local terms energy: -233.832583 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -63.383 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: 390 Temperature: 1.200000 Total energy: -750.837688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.837688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.392306 (E_RNA) where: Base-Base interactions energy: -524.832 where: short stacking energy: -203.123 Base-Backbone interact. energy: -0.385 local terms energy: -226.175097 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -52.570 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -51.484 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: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -727.866570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.866570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.314857 (E_RNA) where: Base-Base interactions energy: -510.945 where: short stacking energy: -193.553 Base-Backbone interact. energy: -1.582 local terms energy: -216.787611 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -55.711 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -660.671165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.671165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.504090 (E_RNA) where: Base-Base interactions energy: -468.307 where: short stacking energy: -192.804 Base-Backbone interact. energy: 0.690 local terms energy: -197.886453 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -54.724 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -684.480957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.480957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.472087 (E_RNA) where: Base-Base interactions energy: -477.884 where: short stacking energy: -192.986 Base-Backbone interact. energy: -1.035 local terms energy: -206.553540 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -880.120449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.120449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.646905 (E_RNA) where: Base-Base interactions energy: -624.593 where: short stacking energy: -274.192 Base-Backbone interact. energy: -0.761 local terms energy: -256.292238 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -52.495 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -73.669 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -851.351106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.351106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.440210 (E_RNA) where: Base-Base interactions energy: -597.341 where: short stacking energy: -243.953 Base-Backbone interact. energy: -0.496 local terms energy: -254.602643 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -66.897 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -854.289428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.289428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.412288 (E_RNA) where: Base-Base interactions energy: -586.760 where: short stacking energy: -243.289 Base-Backbone interact. energy: -0.719 local terms energy: -268.933296 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -55.270 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -43.807 tors. eta vs tors. theta energy: -75.412 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -805.307775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.307775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.842362 (E_RNA) where: Base-Base interactions energy: -554.780 where: short stacking energy: -220.286 Base-Backbone interact. energy: -1.530 local terms energy: -249.532046 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -59.520 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: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -819.200300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.200300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.050916 (E_RNA) where: Base-Base interactions energy: -550.381 where: short stacking energy: -223.417 Base-Backbone interact. energy: -1.192 local terms energy: -268.477990 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -55.532 flat angles C4'-P-C4' energy: -59.699 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -70.957 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -779.419094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.419094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.723720 (E_RNA) where: Base-Base interactions energy: -546.505 where: short stacking energy: -215.452 Base-Backbone interact. energy: -0.812 local terms energy: -232.406827 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -55.222 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: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -729.519490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.519490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.080204 (E_RNA) where: Base-Base interactions energy: -517.301 where: short stacking energy: -201.237 Base-Backbone interact. energy: -1.521 local terms energy: -211.258190 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -56.362 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: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -729.853118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.853118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.968566 (E_RNA) where: Base-Base interactions energy: -517.079 where: short stacking energy: -205.074 Base-Backbone interact. energy: 1.475 local terms energy: -215.364125 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -56.117 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: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -660.794406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.794406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.021654 (E_RNA) where: Base-Base interactions energy: -441.048 where: short stacking energy: -179.573 Base-Backbone interact. energy: -1.154 local terms energy: -222.819553 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 4.227 (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: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -681.434975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.434975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.372576 (E_RNA) where: Base-Base interactions energy: -479.455 where: short stacking energy: -209.807 Base-Backbone interact. energy: 0.902 local terms energy: -203.900917 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -61.987 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -886.297343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.297343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.078318 (E_RNA) where: Base-Base interactions energy: -604.757 where: short stacking energy: -254.860 Base-Backbone interact. energy: 1.005 local terms energy: -283.325768 where: bonds (distance) C4'-P energy: -54.061 bonds (distance) P-C4' energy: -54.661 flat angles C4'-P-C4' energy: -53.808 flat angles P-C4'-P energy: -42.196 tors. eta vs tors. theta energy: -78.600 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: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -857.102615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.102615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.065862 (E_RNA) where: Base-Base interactions energy: -602.132 where: short stacking energy: -255.959 Base-Backbone interact. energy: -0.626 local terms energy: -256.307527 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -66.390 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: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -844.376000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.376000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.203652 (E_RNA) where: Base-Base interactions energy: -580.605 where: short stacking energy: -248.429 Base-Backbone interact. energy: -1.486 local terms energy: -263.112699 where: bonds (distance) C4'-P energy: -55.281 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -75.818 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: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -829.342972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.342972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.133526 (E_RNA) where: Base-Base interactions energy: -559.307 where: short stacking energy: -236.027 Base-Backbone interact. energy: -1.079 local terms energy: -269.748171 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -61.715 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -73.645 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: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -778.995963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.995963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.115151 (E_RNA) where: Base-Base interactions energy: -537.046 where: short stacking energy: -216.168 Base-Backbone interact. energy: -0.474 local terms energy: -243.595582 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -56.018 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -782.050624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.050624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.824692 (E_RNA) where: Base-Base interactions energy: -531.891 where: short stacking energy: -220.579 Base-Backbone interact. energy: -0.190 local terms energy: -251.743115 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -61.035 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -70.650 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: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -744.549884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.549884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.433345 (E_RNA) where: Base-Base interactions energy: -514.114 where: short stacking energy: -203.601 Base-Backbone interact. energy: 0.084 local terms energy: -231.402474 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -56.398 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -734.792814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.792814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.480679 (E_RNA) where: Base-Base interactions energy: -528.506 where: short stacking energy: -203.084 Base-Backbone interact. energy: -0.873 local terms energy: -206.100824 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -56.692 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -678.214125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.214125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.681020 (E_RNA) where: Base-Base interactions energy: -469.338 where: short stacking energy: -192.092 Base-Backbone interact. energy: -0.983 local terms energy: -209.359920 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 1.467 (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: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -643.844680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.844680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.172560 (E_RNA) where: Base-Base interactions energy: -447.140 where: short stacking energy: -173.196 Base-Backbone interact. energy: -1.279 local terms energy: -196.752881 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 1.328 (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: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -873.931853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.931853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.185527 (E_RNA) where: Base-Base interactions energy: -583.708 where: short stacking energy: -249.803 Base-Backbone interact. energy: -0.538 local terms energy: -290.940031 where: bonds (distance) C4'-P energy: -52.668 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -62.333 flat angles P-C4'-P energy: -46.606 tors. eta vs tors. theta energy: -74.838 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -858.755058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.755058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.927520 (E_RNA) where: Base-Base interactions energy: -579.760 where: short stacking energy: -245.968 Base-Backbone interact. energy: -0.416 local terms energy: -279.751164 where: bonds (distance) C4'-P energy: -54.338 bonds (distance) P-C4' energy: -55.114 flat angles C4'-P-C4' energy: -56.548 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -78.038 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -845.352219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.352219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.219691 (E_RNA) where: Base-Base interactions energy: -577.074 where: short stacking energy: -235.714 Base-Backbone interact. energy: -1.400 local terms energy: -268.746188 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -40.315 tors. eta vs tors. theta energy: -71.294 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -833.305247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.305247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.098355 (E_RNA) where: Base-Base interactions energy: -565.274 where: short stacking energy: -238.997 Base-Backbone interact. energy: -3.249 local terms energy: -265.574955 where: bonds (distance) C4'-P energy: -50.478 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -69.025 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: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -795.237146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.237146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.993746 (E_RNA) where: Base-Base interactions energy: -550.000 where: short stacking energy: -233.421 Base-Backbone interact. energy: -0.856 local terms energy: -246.137913 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -51.836 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -66.525 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: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -788.515032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.515032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.753572 (E_RNA) where: Base-Base interactions energy: -547.621 where: short stacking energy: -219.529 Base-Backbone interact. energy: -0.110 local terms energy: -241.022235 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -63.854 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: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -780.111573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.111573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.748190 (E_RNA) where: Base-Base interactions energy: -556.476 where: short stacking energy: -239.924 Base-Backbone interact. energy: -1.166 local terms energy: -223.106613 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -39.094 tors. eta vs tors. theta energy: -71.478 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -728.670267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.670267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.221099 (E_RNA) where: Base-Base interactions energy: -516.533 where: short stacking energy: -200.385 Base-Backbone interact. energy: -0.774 local terms energy: -211.914462 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -676.914255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.914255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.191907 (E_RNA) where: Base-Base interactions energy: -467.830 where: short stacking energy: -185.381 Base-Backbone interact. energy: -1.000 local terms energy: -209.362380 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -54.380 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -679.513114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.513114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.065018 (E_RNA) where: Base-Base interactions energy: -473.342 where: short stacking energy: -177.117 Base-Backbone interact. energy: -0.407 local terms energy: -208.316631 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -874.680757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.680757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.547603 (E_RNA) where: Base-Base interactions energy: -606.611 where: short stacking energy: -255.436 Base-Backbone interact. energy: -0.307 local terms energy: -269.629858 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -55.623 flat angles C4'-P-C4' energy: -59.724 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -73.516 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -864.643453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.643453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.203092 (E_RNA) where: Base-Base interactions energy: -591.137 where: short stacking energy: -238.847 Base-Backbone interact. energy: -0.202 local terms energy: -273.864806 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -61.440 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -72.643 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -833.501938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.501938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.391351 (E_RNA) where: Base-Base interactions energy: -575.968 where: short stacking energy: -241.621 Base-Backbone interact. energy: -0.516 local terms energy: -257.906555 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -68.399 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: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -828.968369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.968369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.460215 (E_RNA) where: Base-Base interactions energy: -583.730 where: short stacking energy: -229.124 Base-Backbone interact. energy: -0.464 local terms energy: -246.265882 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -55.358 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -67.646 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: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -807.309854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.309854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.209754 (E_RNA) where: Base-Base interactions energy: -558.572 where: short stacking energy: -232.591 Base-Backbone interact. energy: -0.514 local terms energy: -249.123754 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -53.376 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -69.679 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -777.456640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.456640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.079526 (E_RNA) where: Base-Base interactions energy: -543.446 where: short stacking energy: -229.024 Base-Backbone interact. energy: -0.228 local terms energy: -234.405097 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -55.259 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: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -785.363602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.363602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.993208 (E_RNA) where: Base-Base interactions energy: -549.412 where: short stacking energy: -214.259 Base-Backbone interact. energy: 0.103 local terms energy: -237.684177 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -61.027 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -752.376015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.376015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.715772 (E_RNA) where: Base-Base interactions energy: -527.767 where: short stacking energy: -211.367 Base-Backbone interact. energy: 0.668 local terms energy: -225.616204 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -55.701 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -674.738433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.738433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.796964 (E_RNA) where: Base-Base interactions energy: -473.545 where: short stacking energy: -185.020 Base-Backbone interact. energy: -0.836 local terms energy: -209.416479 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -53.079 Dist. restrs. and SS energy: 9.059 (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: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -677.698528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.698528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.052071 (E_RNA) where: Base-Base interactions energy: -472.207 where: short stacking energy: -185.784 Base-Backbone interact. energy: -1.692 local terms energy: -208.152761 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -886.028216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.028216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.452415 (E_RNA) where: Base-Base interactions energy: -609.559 where: short stacking energy: -273.497 Base-Backbone interact. energy: -0.933 local terms energy: -275.960135 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -54.867 flat angles P-C4'-P energy: -45.361 tors. eta vs tors. theta energy: -80.693 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -860.958923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.958923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.078798 (E_RNA) where: Base-Base interactions energy: -593.150 where: short stacking energy: -257.696 Base-Backbone interact. energy: -1.127 local terms energy: -267.341036 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -71.008 Dist. restrs. and SS energy: 0.120 (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: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -856.316227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.316227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.428752 (E_RNA) where: Base-Base interactions energy: -601.491 where: short stacking energy: -262.852 Base-Backbone interact. energy: 0.206 local terms energy: -256.143319 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -73.244 Dist. restrs. and SS energy: 1.113 (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: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -822.884048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.884048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.790329 (E_RNA) where: Base-Base interactions energy: -572.797 where: short stacking energy: -229.700 Base-Backbone interact. energy: -0.684 local terms energy: -250.309482 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -54.401 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -64.409 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -807.130764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.130764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.864213 (E_RNA) where: Base-Base interactions energy: -563.669 where: short stacking energy: -236.195 Base-Backbone interact. energy: -1.463 local terms energy: -242.731990 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -61.824 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -772.233686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.233686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.953042 (E_RNA) where: Base-Base interactions energy: -547.912 where: short stacking energy: -226.153 Base-Backbone interact. energy: -0.599 local terms energy: -224.442427 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -64.089 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -743.245213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.245213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.525056 (E_RNA) where: Base-Base interactions energy: -518.029 where: short stacking energy: -212.210 Base-Backbone interact. energy: 0.100 local terms energy: -225.595696 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -66.942 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: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -665.954134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.954134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.091335 (E_RNA) where: Base-Base interactions energy: -463.481 where: short stacking energy: -171.382 Base-Backbone interact. energy: 1.380 local terms energy: -205.990864 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -53.643 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -729.938927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.938927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.772816 (E_RNA) where: Base-Base interactions energy: -513.451 where: short stacking energy: -193.572 Base-Backbone interact. energy: 0.224 local terms energy: -217.545754 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -693.407826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.407826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.138526 (E_RNA) where: Base-Base interactions energy: -490.836 where: short stacking energy: -193.950 Base-Backbone interact. energy: -0.246 local terms energy: -204.266035 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -58.386 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -884.145333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.145333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.461169 (E_RNA) where: Base-Base interactions energy: -607.258 where: short stacking energy: -259.846 Base-Backbone interact. energy: -0.130 local terms energy: -277.072792 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -55.869 flat angles C4'-P-C4' energy: -56.332 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -78.583 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -841.642158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.642158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.411404 (E_RNA) where: Base-Base interactions energy: -577.617 where: short stacking energy: -236.063 Base-Backbone interact. energy: -0.625 local terms energy: -265.271775 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -56.032 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -65.201 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -843.844697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.844697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.860615 (E_RNA) where: Base-Base interactions energy: -586.384 where: short stacking energy: -258.581 Base-Backbone interact. energy: -0.877 local terms energy: -258.599317 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -58.274 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -73.851 Dist. restrs. and SS energy: 2.016 (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: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -845.823824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.823824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.024144 (E_RNA) where: Base-Base interactions energy: -570.787 where: short stacking energy: -243.227 Base-Backbone interact. energy: -0.316 local terms energy: -274.921170 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -57.514 flat angles C4'-P-C4' energy: -58.047 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -75.315 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -789.243565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.243565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.940630 (E_RNA) where: Base-Base interactions energy: -540.680 where: short stacking energy: -231.249 Base-Backbone interact. energy: 1.086 local terms energy: -250.346959 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -71.525 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: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -759.272345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.272345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.683144 (E_RNA) where: Base-Base interactions energy: -527.283 where: short stacking energy: -215.594 Base-Backbone interact. energy: -0.323 local terms energy: -233.077438 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -65.478 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: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -743.340638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.340638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.193091 (E_RNA) where: Base-Base interactions energy: -516.679 where: short stacking energy: -199.999 Base-Backbone interact. energy: -0.707 local terms energy: -226.807109 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -55.296 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -54.881 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -676.609437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.609437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.466601 (E_RNA) where: Base-Base interactions energy: -469.897 where: short stacking energy: -185.439 Base-Backbone interact. energy: -1.131 local terms energy: -210.437977 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -704.139767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.139767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.415565 (E_RNA) where: Base-Base interactions energy: -491.024 where: short stacking energy: -192.216 Base-Backbone interact. energy: 1.117 local terms energy: -215.509213 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -56.140 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: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -686.784362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.784362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.296960 (E_RNA) where: Base-Base interactions energy: -472.862 where: short stacking energy: -178.216 Base-Backbone interact. energy: -0.997 local terms energy: -214.438129 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -885.149020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.149020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.337596 (E_RNA) where: Base-Base interactions energy: -609.181 where: short stacking energy: -268.682 Base-Backbone interact. energy: -0.806 local terms energy: -276.350844 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -56.847 flat angles C4'-P-C4' energy: -56.629 flat angles P-C4'-P energy: -43.198 tors. eta vs tors. theta energy: -77.310 Dist. restrs. and SS energy: 1.189 (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: 397 Temperature: 0.950000 Total energy: -867.863154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.863154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.902227 (E_RNA) where: Base-Base interactions energy: -590.388 where: short stacking energy: -240.647 Base-Backbone interact. energy: -0.588 local terms energy: -278.117417 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -59.753 flat angles P-C4'-P energy: -47.280 tors. eta vs tors. theta energy: -69.867 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -828.455154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.455154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.776340 (E_RNA) where: Base-Base interactions energy: -576.611 where: short stacking energy: -225.295 Base-Backbone interact. energy: -1.494 local terms energy: -252.671688 where: bonds (distance) C4'-P energy: -56.362 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -54.357 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -67.773 Dist. restrs. and SS energy: 2.321 (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: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -839.878482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.878482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.373672 (E_RNA) where: Base-Base interactions energy: -569.073 where: short stacking energy: -235.998 Base-Backbone interact. energy: -0.670 local terms energy: -270.630271 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -75.763 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -814.752555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.752555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.266140 (E_RNA) where: Base-Base interactions energy: -569.363 where: short stacking energy: -248.148 Base-Backbone interact. energy: -0.667 local terms energy: -245.236253 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -71.905 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -737.789313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.789313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.072554 (E_RNA) where: Base-Base interactions energy: -510.736 where: short stacking energy: -202.688 Base-Backbone interact. energy: 1.172 local terms energy: -228.508963 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -54.369 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -59.195 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -736.198809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.198809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.131249 (E_RNA) where: Base-Base interactions energy: -502.446 where: short stacking energy: -218.803 Base-Backbone interact. energy: -0.496 local terms energy: -234.190075 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -62.319 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -723.505476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.505476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.440880 (E_RNA) where: Base-Base interactions energy: -512.414 where: short stacking energy: -194.743 Base-Backbone interact. energy: 0.838 local terms energy: -212.864828 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -60.934 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -652.695274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.695274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.107383 (E_RNA) where: Base-Base interactions energy: -470.128 where: short stacking energy: -170.349 Base-Backbone interact. energy: -2.082 local terms energy: -188.897294 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 8.412 (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: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -687.332458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.332458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.189926 (E_RNA) where: Base-Base interactions energy: -484.721 where: short stacking energy: -184.075 Base-Backbone interact. energy: -1.358 local terms energy: -203.110867 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -875.940805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.940805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.597302 (E_RNA) where: Base-Base interactions energy: -608.858 where: short stacking energy: -260.592 Base-Backbone interact. energy: -0.262 local terms energy: -267.477498 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -41.291 tors. eta vs tors. theta energy: -74.685 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: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -853.864328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.864328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.256493 (E_RNA) where: Base-Base interactions energy: -574.099 where: short stacking energy: -231.642 Base-Backbone interact. energy: -0.236 local terms energy: -280.921583 where: bonds (distance) C4'-P energy: -55.273 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -59.150 flat angles P-C4'-P energy: -46.961 tors. eta vs tors. theta energy: -69.628 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -846.318083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.318083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.991951 (E_RNA) where: Base-Base interactions energy: -583.026 where: short stacking energy: -249.537 Base-Backbone interact. energy: -0.450 local terms energy: -263.516325 where: bonds (distance) C4'-P energy: -54.826 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -76.121 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -824.670925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.670925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.068186 (E_RNA) where: Base-Base interactions energy: -574.879 where: short stacking energy: -240.148 Base-Backbone interact. energy: -0.853 local terms energy: -249.336987 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -70.115 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: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -792.881831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.881831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.930968 (E_RNA) where: Base-Base interactions energy: -560.848 where: short stacking energy: -239.174 Base-Backbone interact. energy: -0.998 local terms energy: -232.084843 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -69.074 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -743.531067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.531067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.161624 (E_RNA) where: Base-Base interactions energy: -503.800 where: short stacking energy: -201.522 Base-Backbone interact. energy: -0.103 local terms energy: -240.257940 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -61.068 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -747.043361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.043361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.281001 (E_RNA) where: Base-Base interactions energy: -513.733 where: short stacking energy: -211.489 Base-Backbone interact. energy: -1.471 local terms energy: -232.077617 where: bonds (distance) C4'-P energy: -53.680 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -65.851 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -725.862373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.862373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.339726 (E_RNA) where: Base-Base interactions energy: -502.560 where: short stacking energy: -194.805 Base-Backbone interact. energy: 0.023 local terms energy: -223.803348 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -58.184 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -718.667025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.667025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.381830 (E_RNA) where: Base-Base interactions energy: -494.836 where: short stacking energy: -202.673 Base-Backbone interact. energy: 1.255 local terms energy: -225.801105 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -65.553 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: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -633.132313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.132313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.819802 (E_RNA) where: Base-Base interactions energy: -452.351 where: short stacking energy: -176.414 Base-Backbone interact. energy: -1.172 local terms energy: -187.296534 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -54.658 Dist. restrs. and SS energy: 7.687 (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: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -866.544784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.544784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.918895 (E_RNA) where: Base-Base interactions energy: -616.703 where: short stacking energy: -245.654 Base-Backbone interact. energy: -1.020 local terms energy: -249.196509 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -74.101 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: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -896.021092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.021092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.525180 (E_RNA) where: Base-Base interactions energy: -612.230 where: short stacking energy: -258.509 Base-Backbone interact. energy: -1.651 local terms energy: -282.644854 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -53.911 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -46.063 tors. eta vs tors. theta energy: -81.313 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -851.961433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.961433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.643699 (E_RNA) where: Base-Base interactions energy: -595.174 where: short stacking energy: -252.520 Base-Backbone interact. energy: -1.182 local terms energy: -256.287006 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -57.565 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -73.213 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -805.867777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.867777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.233489 (E_RNA) where: Base-Base interactions energy: -550.544 where: short stacking energy: -234.125 Base-Backbone interact. energy: -1.310 local terms energy: -254.379353 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -65.374 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: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -796.237160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.237160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.389246 (E_RNA) where: Base-Base interactions energy: -571.184 where: short stacking energy: -238.399 Base-Backbone interact. energy: -0.497 local terms energy: -225.708000 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -68.702 Dist. restrs. and SS energy: 1.152 (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: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -765.614875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.614875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.591867 (E_RNA) where: Base-Base interactions energy: -532.926 where: short stacking energy: -218.704 Base-Backbone interact. energy: -0.417 local terms energy: -233.248633 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -53.089 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -63.407 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -740.259976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.259976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.881955 (E_RNA) where: Base-Base interactions energy: -517.965 where: short stacking energy: -213.593 Base-Backbone interact. energy: 0.311 local terms energy: -223.227273 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -59.686 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: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -722.440491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.440491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.276882 (E_RNA) where: Base-Base interactions energy: -508.917 where: short stacking energy: -194.343 Base-Backbone interact. energy: -1.407 local terms energy: -212.952885 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -53.273 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: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -726.005497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.005497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.608795 (E_RNA) where: Base-Base interactions energy: -513.297 where: short stacking energy: -203.508 Base-Backbone interact. energy: -0.590 local terms energy: -212.721657 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -62.097 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -629.473643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.473643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.233745 (E_RNA) where: Base-Base interactions energy: -429.911 where: short stacking energy: -162.428 Base-Backbone interact. energy: -1.963 local terms energy: -203.360299 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -51.997 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -907.868710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.868710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.298352 (E_RNA) where: Base-Base interactions energy: -623.600 where: short stacking energy: -267.763 Base-Backbone interact. energy: -1.346 local terms energy: -283.352844 where: bonds (distance) C4'-P energy: -54.294 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -81.971 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: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -866.197625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.197625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.619349 (E_RNA) where: Base-Base interactions energy: -603.398 where: short stacking energy: -263.725 Base-Backbone interact. energy: -0.557 local terms energy: -262.664487 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -44.392 tors. eta vs tors. theta energy: -76.632 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: 400 Temperature: 1.000000 Total energy: -865.077038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.077038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.722531 (E_RNA) where: Base-Base interactions energy: -590.567 where: short stacking energy: -256.165 Base-Backbone interact. energy: -0.068 local terms energy: -275.086952 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -55.089 flat angles C4'-P-C4' energy: -60.555 flat angles P-C4'-P energy: -44.141 tors. eta vs tors. theta energy: -74.386 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -811.605036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.605036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.947675 (E_RNA) where: Base-Base interactions energy: -568.422 where: short stacking energy: -244.447 Base-Backbone interact. energy: -0.406 local terms energy: -245.254972 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -63.260 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -782.997374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.997374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.915596 (E_RNA) where: Base-Base interactions energy: -535.208 where: short stacking energy: -223.642 Base-Backbone interact. energy: -0.021 local terms energy: -248.686431 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -55.385 flat angles C4'-P-C4' energy: -51.486 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -62.813 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: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -785.333347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.333347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.292035 (E_RNA) where: Base-Base interactions energy: -543.248 where: short stacking energy: -236.453 Base-Backbone interact. energy: -0.144 local terms energy: -242.900360 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -69.591 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: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -737.341573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.341573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.569594 (E_RNA) where: Base-Base interactions energy: -500.436 where: short stacking energy: -193.303 Base-Backbone interact. energy: -3.561 local terms energy: -233.572720 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -54.320 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: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -724.750992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.750992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.584970 (E_RNA) where: Base-Base interactions energy: -498.357 where: short stacking energy: -204.687 Base-Backbone interact. energy: -0.112 local terms energy: -227.115360 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -55.908 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: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -685.166240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.166240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.221377 (E_RNA) where: Base-Base interactions energy: -484.138 where: short stacking energy: -199.056 Base-Backbone interact. energy: 2.787 local terms energy: -206.869755 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -50.806 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: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -695.060896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.060896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.518197 (E_RNA) where: Base-Base interactions energy: -483.378 where: short stacking energy: -204.599 Base-Backbone interact. energy: -0.236 local terms energy: -211.903744 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -54.930 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: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -887.991061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.991061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.362221 (E_RNA) where: Base-Base interactions energy: -610.908 where: short stacking energy: -258.917 Base-Backbone interact. energy: -0.623 local terms energy: -276.831285 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -59.166 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -80.016 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: 401 Temperature: 0.950000 Total energy: -871.947458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.947458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.705698 (E_RNA) where: Base-Base interactions energy: -587.361 where: short stacking energy: -254.958 Base-Backbone interact. energy: -0.689 local terms energy: -284.654965 where: bonds (distance) C4'-P energy: -54.588 bonds (distance) P-C4' energy: -58.161 flat angles C4'-P-C4' energy: -57.117 flat angles P-C4'-P energy: -41.749 tors. eta vs tors. theta energy: -73.040 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: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -842.856084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.856084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.726880 (E_RNA) where: Base-Base interactions energy: -583.899 where: short stacking energy: -227.404 Base-Backbone interact. energy: -1.429 local terms energy: -258.399198 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -55.148 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -41.682 tors. eta vs tors. theta energy: -61.877 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -798.209404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.209404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.085819 (E_RNA) where: Base-Base interactions energy: -541.706 where: short stacking energy: -212.506 Base-Backbone interact. energy: -1.808 local terms energy: -255.572162 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -61.469 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: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -810.816254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.816254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.105811 (E_RNA) where: Base-Base interactions energy: -554.339 where: short stacking energy: -234.775 Base-Backbone interact. energy: -0.993 local terms energy: -257.773302 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -53.330 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -72.637 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -760.214824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.214824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.911517 (E_RNA) where: Base-Base interactions energy: -523.071 where: short stacking energy: -227.501 Base-Backbone interact. energy: -0.622 local terms energy: -237.218444 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -66.336 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: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -745.582661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.582661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.975397 (E_RNA) where: Base-Base interactions energy: -519.660 where: short stacking energy: -217.118 Base-Backbone interact. energy: -0.052 local terms energy: -226.263071 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -67.136 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: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -722.933729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.933729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.566500 (E_RNA) where: Base-Base interactions energy: -489.520 where: short stacking energy: -189.224 Base-Backbone interact. energy: 1.651 local terms energy: -235.696587 where: bonds (distance) C4'-P energy: -49.064 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -54.572 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -645.020784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.020784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.604619 (E_RNA) where: Base-Base interactions energy: -442.648 where: short stacking energy: -175.960 Base-Backbone interact. energy: -0.703 local terms energy: -205.253891 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 3.584 (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: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -723.473495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.473495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.365998 (E_RNA) where: Base-Base interactions energy: -499.634 where: short stacking energy: -200.572 Base-Backbone interact. energy: 0.098 local terms energy: -224.830093 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -58.301 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -887.886113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.886113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.192319 (E_RNA) where: Base-Base interactions energy: -603.917 where: short stacking energy: -255.453 Base-Backbone interact. energy: -1.723 local terms energy: -282.552441 where: bonds (distance) C4'-P energy: -55.418 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -54.970 flat angles P-C4'-P energy: -47.424 tors. eta vs tors. theta energy: -73.743 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -850.425772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.425772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.780509 (E_RNA) where: Base-Base interactions energy: -587.297 where: short stacking energy: -244.233 Base-Backbone interact. energy: -0.179 local terms energy: -263.304762 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -55.829 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -69.198 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -802.897044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.897044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.428540 (E_RNA) where: Base-Base interactions energy: -561.451 where: short stacking energy: -224.446 Base-Backbone interact. energy: -0.617 local terms energy: -241.360165 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -60.011 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: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -838.422270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.422270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.275329 (E_RNA) where: Base-Base interactions energy: -594.601 where: short stacking energy: -254.962 Base-Backbone interact. energy: -0.817 local terms energy: -243.857344 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -57.508 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -74.929 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: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -825.354161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.354161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.235743 (E_RNA) where: Base-Base interactions energy: -575.912 where: short stacking energy: -238.586 Base-Backbone interact. energy: -0.731 local terms energy: -249.592744 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -72.173 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -781.416150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.416150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.885688 (E_RNA) where: Base-Base interactions energy: -547.190 where: short stacking energy: -236.218 Base-Backbone interact. energy: -0.317 local terms energy: -235.378511 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -73.716 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: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -751.518020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.518020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.197544 (E_RNA) where: Base-Base interactions energy: -501.779 where: short stacking energy: -211.992 Base-Backbone interact. energy: -0.487 local terms energy: -249.931425 where: bonds (distance) C4'-P energy: -58.653 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -41.646 tors. eta vs tors. theta energy: -64.347 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -715.040720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.040720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.514299 (E_RNA) where: Base-Base interactions energy: -491.671 where: short stacking energy: -202.646 Base-Backbone interact. energy: -0.984 local terms energy: -223.858951 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -53.398 Dist. restrs. and SS energy: 1.474 (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: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -701.475253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.475253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.445722 (E_RNA) where: Base-Base interactions energy: -487.345 where: short stacking energy: -179.125 Base-Backbone interact. energy: -0.605 local terms energy: -214.495491 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -56.830 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -616.358823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.358823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.581787 (E_RNA) where: Base-Base interactions energy: -427.157 where: short stacking energy: -157.127 Base-Backbone interact. energy: -0.227 local terms energy: -196.198193 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 7.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -873.618176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.618176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.971592 (E_RNA) where: Base-Base interactions energy: -595.507 where: short stacking energy: -239.577 Base-Backbone interact. energy: -0.839 local terms energy: -277.626369 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -51.120 flat angles C4'-P-C4' energy: -60.402 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -78.009 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: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -859.992472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.992472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.317523 (E_RNA) where: Base-Base interactions energy: -594.077 where: short stacking energy: -255.349 Base-Backbone interact. energy: -0.371 local terms energy: -265.869762 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -58.428 flat angles P-C4'-P energy: -43.176 tors. eta vs tors. theta energy: -72.502 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -805.891576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.891576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.628098 (E_RNA) where: Base-Base interactions energy: -556.315 where: short stacking energy: -220.097 Base-Backbone interact. energy: -0.344 local terms energy: -249.968833 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -56.699 flat angles P-C4'-P energy: -42.266 tors. eta vs tors. theta energy: -61.645 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -804.762849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.762849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.012364 (E_RNA) where: Base-Base interactions energy: -544.336 where: short stacking energy: -224.599 Base-Backbone interact. energy: -0.476 local terms energy: -260.200085 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -46.336 flat angles C4'-P-C4' energy: -59.360 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -67.151 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -807.217521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.217521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.947850 (E_RNA) where: Base-Base interactions energy: -554.442 where: short stacking energy: -245.581 Base-Backbone interact. energy: -0.001 local terms energy: -254.505589 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -58.048 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -69.775 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -745.211870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.211870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.063573 (E_RNA) where: Base-Base interactions energy: -514.118 where: short stacking energy: -198.315 Base-Backbone interact. energy: -1.459 local terms energy: -230.487366 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -58.793 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -769.543966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.543966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.876614 (E_RNA) where: Base-Base interactions energy: -538.336 where: short stacking energy: -221.329 Base-Backbone interact. energy: 0.569 local terms energy: -233.109184 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -42.349 tors. eta vs tors. theta energy: -64.918 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -741.126800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.126800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.837363 (E_RNA) where: Base-Base interactions energy: -524.982 where: short stacking energy: -217.777 Base-Backbone interact. energy: -0.015 local terms energy: -216.840970 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -61.430 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -682.297526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.297526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.719213 (E_RNA) where: Base-Base interactions energy: -492.627 where: short stacking energy: -198.078 Base-Backbone interact. energy: -0.611 local terms energy: -196.481407 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 7.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -656.372357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.372357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.071885 (E_RNA) where: Base-Base interactions energy: -448.928 where: short stacking energy: -186.468 Base-Backbone interact. energy: -0.995 local terms energy: -213.148708 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -54.860 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -911.286225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.286225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.086817 (E_RNA) where: Base-Base interactions energy: -624.665 where: short stacking energy: -276.557 Base-Backbone interact. energy: -0.820 local terms energy: -286.601375 where: bonds (distance) C4'-P energy: -51.762 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -60.939 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -81.063 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -880.542253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.542253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.327784 (E_RNA) where: Base-Base interactions energy: -608.105 where: short stacking energy: -254.435 Base-Backbone interact. energy: -0.755 local terms energy: -272.467742 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -56.822 flat angles P-C4'-P energy: -42.575 tors. eta vs tors. theta energy: -75.369 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -816.140109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.140109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.721774 (E_RNA) where: Base-Base interactions energy: -557.696 where: short stacking energy: -240.240 Base-Backbone interact. energy: -0.430 local terms energy: -258.595623 where: bonds (distance) C4'-P energy: -49.009 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -73.778 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -811.091299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.091299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.773144 (E_RNA) where: Base-Base interactions energy: -558.174 where: short stacking energy: -222.082 Base-Backbone interact. energy: 0.656 local terms energy: -254.255857 where: bonds (distance) C4'-P energy: -54.334 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -63.714 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -789.937357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.937357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.309678 (E_RNA) where: Base-Base interactions energy: -540.985 where: short stacking energy: -218.622 Base-Backbone interact. energy: -0.862 local terms energy: -248.461957 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -64.652 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -763.538946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.538946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.511183 (E_RNA) where: Base-Base interactions energy: -545.138 where: short stacking energy: -222.906 Base-Backbone interact. energy: -1.241 local terms energy: -218.132689 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -58.904 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: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -774.940596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.940596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.654693 (E_RNA) where: Base-Base interactions energy: -530.637 where: short stacking energy: -212.301 Base-Backbone interact. energy: -0.484 local terms energy: -244.533849 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -63.585 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -742.138120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.138120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.829102 (E_RNA) where: Base-Base interactions energy: -513.340 where: short stacking energy: -209.893 Base-Backbone interact. energy: -0.318 local terms energy: -229.170548 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -63.538 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -692.789870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.789870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.302946 (E_RNA) where: Base-Base interactions energy: -494.814 where: short stacking energy: -193.704 Base-Backbone interact. energy: -0.583 local terms energy: -199.905952 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -62.168 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -634.106132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.106132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.092080 (E_RNA) where: Base-Base interactions energy: -450.312 where: short stacking energy: -174.906 Base-Backbone interact. energy: 0.193 local terms energy: -187.972303 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -899.293691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.293691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.961867 (E_RNA) where: Base-Base interactions energy: -616.531 where: short stacking energy: -262.294 Base-Backbone interact. energy: -0.269 local terms energy: -283.161117 where: bonds (distance) C4'-P energy: -55.935 bonds (distance) P-C4' energy: -56.862 flat angles C4'-P-C4' energy: -58.911 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -73.759 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: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -848.806564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.806564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.206707 (E_RNA) where: Base-Base interactions energy: -584.671 where: short stacking energy: -239.636 Base-Backbone interact. energy: -0.010 local terms energy: -264.524862 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -57.901 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -68.046 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -843.857750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.857750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.677637 (E_RNA) where: Base-Base interactions energy: -581.025 where: short stacking energy: -247.180 Base-Backbone interact. energy: -0.356 local terms energy: -263.297351 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -51.930 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -43.956 tors. eta vs tors. theta energy: -68.780 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: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -821.096876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.096876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.845200 (E_RNA) where: Base-Base interactions energy: -572.569 where: short stacking energy: -242.905 Base-Backbone interact. energy: -0.044 local terms energy: -249.231349 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -54.347 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -71.054 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: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -792.139568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.139568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.979695 (E_RNA) where: Base-Base interactions energy: -561.826 where: short stacking energy: -216.631 Base-Backbone interact. energy: -0.305 local terms energy: -230.848198 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -62.175 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: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -746.067070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.067070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.338556 (E_RNA) where: Base-Base interactions energy: -500.914 where: short stacking energy: -204.473 Base-Backbone interact. energy: -0.467 local terms energy: -245.958133 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -54.388 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -58.626 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: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -735.811101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.811101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.669546 (E_RNA) where: Base-Base interactions energy: -541.403 where: short stacking energy: -219.655 Base-Backbone interact. energy: -0.585 local terms energy: -194.680930 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -55.241 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -752.362796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.362796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.280586 (E_RNA) where: Base-Base interactions energy: -515.456 where: short stacking energy: -202.046 Base-Backbone interact. energy: -0.037 local terms energy: -237.788103 where: bonds (distance) C4'-P energy: -49.169 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -64.898 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: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -701.680090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.680090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.298617 (E_RNA) where: Base-Base interactions energy: -505.984 where: short stacking energy: -202.201 Base-Backbone interact. energy: -1.285 local terms energy: -196.030101 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -582.293079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.293079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.448964 (E_RNA) where: Base-Base interactions energy: -404.707 where: short stacking energy: -158.934 Base-Backbone interact. energy: 0.869 local terms energy: -183.610860 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 5.156 (S_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: -883.274659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.274659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.769145 (E_RNA) where: Base-Base interactions energy: -601.457 where: short stacking energy: -243.570 Base-Backbone interact. energy: -0.363 local terms energy: -281.948331 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -54.134 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -49.256 tors. eta vs tors. theta energy: -77.596 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: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -854.576336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.576336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.800935 (E_RNA) where: Base-Base interactions energy: -592.816 where: short stacking energy: -244.156 Base-Backbone interact. energy: 0.114 local terms energy: -263.098686 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -58.809 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -78.956 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: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -831.486655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.486655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.867141 (E_RNA) where: Base-Base interactions energy: -570.501 where: short stacking energy: -240.086 Base-Backbone interact. energy: 0.759 local terms energy: -262.125999 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -68.585 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -832.446660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.446660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.747470 (E_RNA) where: Base-Base interactions energy: -581.777 where: short stacking energy: -231.054 Base-Backbone interact. energy: -0.604 local terms energy: -251.366645 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -70.912 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -824.756234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.756234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.836662 (E_RNA) where: Base-Base interactions energy: -567.999 where: short stacking energy: -242.911 Base-Backbone interact. energy: -0.298 local terms energy: -258.540065 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -74.125 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: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -770.508671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.508671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.925298 (E_RNA) where: Base-Base interactions energy: -532.186 where: short stacking energy: -219.822 Base-Backbone interact. energy: 2.401 local terms energy: -242.239729 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -70.540 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -786.516706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.516706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.103791 (E_RNA) where: Base-Base interactions energy: -532.275 where: short stacking energy: -212.817 Base-Backbone interact. energy: -0.191 local terms energy: -254.638199 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -57.160 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -65.334 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -749.926054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.926054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.469496 (E_RNA) where: Base-Base interactions energy: -522.389 where: short stacking energy: -210.852 Base-Backbone interact. energy: -0.432 local terms energy: -227.648726 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -62.403 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: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -713.156419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.156419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.908241 (E_RNA) where: Base-Base interactions energy: -485.556 where: short stacking energy: -184.650 Base-Backbone interact. energy: -1.472 local terms energy: -227.814910 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -560.308889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.308889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.119557 (E_RNA) where: Base-Base interactions energy: -394.418 where: short stacking energy: -150.910 Base-Backbone interact. energy: 0.545 local terms energy: -170.247212 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -49.548 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -899.312255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.312255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.762923 (E_RNA) where: Base-Base interactions energy: -620.757 where: short stacking energy: -268.203 Base-Backbone interact. energy: -0.781 local terms energy: -279.224169 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -55.516 flat angles P-C4'-P energy: -42.973 tors. eta vs tors. theta energy: -83.617 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -870.619360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.619360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.283281 (E_RNA) where: Base-Base interactions energy: -602.416 where: short stacking energy: -252.732 Base-Backbone interact. energy: -1.554 local terms energy: -267.313115 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -57.806 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -75.320 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -841.019483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.019483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.524804 (E_RNA) where: Base-Base interactions energy: -574.822 where: short stacking energy: -240.144 Base-Backbone interact. energy: -0.187 local terms energy: -266.515713 where: bonds (distance) C4'-P energy: -54.136 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -74.401 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -806.846579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.846579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.542172 (E_RNA) where: Base-Base interactions energy: -542.313 where: short stacking energy: -229.440 Base-Backbone interact. energy: 0.914 local terms energy: -269.142580 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -44.998 tors. eta vs tors. theta energy: -69.523 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -786.936591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.936591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.435918 (E_RNA) where: Base-Base interactions energy: -548.162 where: short stacking energy: -217.124 Base-Backbone interact. energy: -1.870 local terms energy: -237.529469 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -54.047 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -68.037 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -799.908411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.908411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.164080 (E_RNA) where: Base-Base interactions energy: -552.037 where: short stacking energy: -227.924 Base-Backbone interact. energy: -0.154 local terms energy: -249.973918 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -59.514 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -70.570 Dist. restrs. and SS energy: 2.256 (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: 407 Temperature: 1.200000 Total energy: -737.699182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.699182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.253352 (E_RNA) where: Base-Base interactions energy: -521.736 where: short stacking energy: -217.520 Base-Backbone interact. energy: -1.634 local terms energy: -214.883198 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -56.159 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -726.875137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.875137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.256785 (E_RNA) where: Base-Base interactions energy: -524.470 where: short stacking energy: -214.726 Base-Backbone interact. energy: -0.707 local terms energy: -202.079439 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -55.898 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -696.568194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.568194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.900211 (E_RNA) where: Base-Base interactions energy: -492.847 where: short stacking energy: -206.743 Base-Backbone interact. energy: 0.469 local terms energy: -205.522380 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -57.755 Dist. restrs. and SS energy: 1.332 (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: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -590.318891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.318891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.211941 (E_RNA) where: Base-Base interactions energy: -431.995 where: short stacking energy: -152.662 Base-Backbone interact. energy: -1.153 local terms energy: -161.063187 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 3.893 (S_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: 408 Temperature: 0.900000 Total energy: -903.507490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.507490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.573574 (E_RNA) where: Base-Base interactions energy: -624.246 where: short stacking energy: -268.730 Base-Backbone interact. energy: -0.493 local terms energy: -279.835023 where: bonds (distance) C4'-P energy: -52.304 bonds (distance) P-C4' energy: -52.295 flat angles C4'-P-C4' energy: -57.353 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -78.597 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -863.541151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.541151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.967384 (E_RNA) where: Base-Base interactions energy: -603.521 where: short stacking energy: -255.855 Base-Backbone interact. energy: -0.276 local terms energy: -260.171012 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -51.731 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -72.151 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -838.869651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.869651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.013580 (E_RNA) where: Base-Base interactions energy: -584.420 where: short stacking energy: -245.713 Base-Backbone interact. energy: -0.310 local terms energy: -255.284016 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -53.012 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -67.897 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -808.535418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.535418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.291101 (E_RNA) where: Base-Base interactions energy: -561.622 where: short stacking energy: -236.193 Base-Backbone interact. energy: -0.732 local terms energy: -246.937682 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -59.138 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -64.910 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -819.966750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.966750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.267367 (E_RNA) where: Base-Base interactions energy: -571.774 where: short stacking energy: -243.565 Base-Backbone interact. energy: -1.120 local terms energy: -249.372637 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -54.850 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -69.059 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: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -773.685456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.685456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.800200 (E_RNA) where: Base-Base interactions energy: -532.113 where: short stacking energy: -216.732 Base-Backbone interact. energy: -0.945 local terms energy: -242.742045 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -69.034 Dist. restrs. and SS energy: 2.115 (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: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -731.203440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.203440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.416646 (E_RNA) where: Base-Base interactions energy: -504.565 where: short stacking energy: -212.469 Base-Backbone interact. energy: 0.047 local terms energy: -227.898203 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -56.941 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -707.375128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.375128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.559044 (E_RNA) where: Base-Base interactions energy: -484.142 where: short stacking energy: -202.161 Base-Backbone interact. energy: -0.449 local terms energy: -223.968478 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -53.073 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -661.199649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.199649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.312434 (E_RNA) where: Base-Base interactions energy: -465.244 where: short stacking energy: -191.752 Base-Backbone interact. energy: 0.071 local terms energy: -197.138689 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -578.671062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.671062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.982609 (E_RNA) where: Base-Base interactions energy: -390.988 where: short stacking energy: -149.572 Base-Backbone interact. energy: -0.749 local terms energy: -193.245933 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 6.312 (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: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -891.520491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.520491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.709217 (E_RNA) where: Base-Base interactions energy: -606.398 where: short stacking energy: -260.870 Base-Backbone interact. energy: 0.139 local terms energy: -285.450182 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -56.825 flat angles C4'-P-C4' energy: -58.595 flat angles P-C4'-P energy: -43.676 tors. eta vs tors. theta energy: -80.845 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -862.251557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.251557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.006673 (E_RNA) where: Base-Base interactions energy: -586.544 where: short stacking energy: -249.129 Base-Backbone interact. energy: -0.625 local terms energy: -275.838400 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -55.312 flat angles P-C4'-P energy: -43.095 tors. eta vs tors. theta energy: -74.733 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -836.111532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.111532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.170639 (E_RNA) where: Base-Base interactions energy: -586.484 where: short stacking energy: -246.083 Base-Backbone interact. energy: -1.061 local terms energy: -249.625694 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -54.700 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -71.172 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: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -828.686885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.686885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.168907 (E_RNA) where: Base-Base interactions energy: -576.080 where: short stacking energy: -232.223 Base-Backbone interact. energy: -0.508 local terms energy: -252.581263 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -51.427 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -71.659 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: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -818.084743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.084743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.119279 (E_RNA) where: Base-Base interactions energy: -565.294 where: short stacking energy: -240.418 Base-Backbone interact. energy: -1.647 local terms energy: -252.178836 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -41.276 tors. eta vs tors. theta energy: -64.810 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: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -764.161833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.161833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.702347 (E_RNA) where: Base-Base interactions energy: -521.395 where: short stacking energy: -217.420 Base-Backbone interact. energy: 2.029 local terms energy: -246.335894 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -64.408 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -731.565573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.565573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.399846 (E_RNA) where: Base-Base interactions energy: -517.652 where: short stacking energy: -203.363 Base-Backbone interact. energy: 0.776 local terms energy: -215.523187 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -47.780 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: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -734.211595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.211595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.510934 (E_RNA) where: Base-Base interactions energy: -516.382 where: short stacking energy: -209.226 Base-Backbone interact. energy: -0.327 local terms energy: -218.802359 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -61.225 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -687.770189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.770189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.558445 (E_RNA) where: Base-Base interactions energy: -485.247 where: short stacking energy: -182.440 Base-Backbone interact. energy: -1.210 local terms energy: -203.100699 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 1.788 (S_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: 409 Temperature: 1.350000 Total energy: -560.399247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.399247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.078441 (E_RNA) where: Base-Base interactions energy: -390.268 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.541 local terms energy: -179.269457 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 9.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -893.404642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.404642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.705765 (E_RNA) where: Base-Base interactions energy: -615.351 where: short stacking energy: -251.840 Base-Backbone interact. energy: -0.420 local terms energy: -277.934115 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -47.151 tors. eta vs tors. theta energy: -74.053 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -882.132698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.132698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.675107 (E_RNA) where: Base-Base interactions energy: -604.243 where: short stacking energy: -261.982 Base-Backbone interact. energy: 1.428 local terms energy: -279.860141 where: bonds (distance) C4'-P energy: -55.051 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -76.796 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: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -835.976109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.976109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.747113 (E_RNA) where: Base-Base interactions energy: -584.341 where: short stacking energy: -244.020 Base-Backbone interact. energy: -0.216 local terms energy: -252.189700 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -55.434 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -70.938 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: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -816.670409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.670409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.304413 (E_RNA) where: Base-Base interactions energy: -562.430 where: short stacking energy: -231.234 Base-Backbone interact. energy: -0.627 local terms energy: -254.247689 where: bonds (distance) C4'-P energy: -52.851 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -71.674 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: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -806.459147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.459147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.654264 (E_RNA) where: Base-Base interactions energy: -556.915 where: short stacking energy: -213.173 Base-Backbone interact. energy: 0.418 local terms energy: -251.157482 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -66.137 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -792.061051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.061051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.689263 (E_RNA) where: Base-Base interactions energy: -563.947 where: short stacking energy: -220.819 Base-Backbone interact. energy: -1.416 local terms energy: -227.326560 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -62.638 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -765.277839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.277839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.948164 (E_RNA) where: Base-Base interactions energy: -526.270 where: short stacking energy: -215.120 Base-Backbone interact. energy: -1.119 local terms energy: -240.559430 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -69.315 Dist. restrs. and SS energy: 2.670 (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: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -715.672679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.672679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.082212 (E_RNA) where: Base-Base interactions energy: -486.392 where: short stacking energy: -196.259 Base-Backbone interact. energy: -0.172 local terms energy: -230.517570 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -55.607 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -683.470375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.470375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.910455 (E_RNA) where: Base-Base interactions energy: -475.730 where: short stacking energy: -188.500 Base-Backbone interact. energy: -0.891 local terms energy: -208.289289 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -54.415 Dist. restrs. and SS energy: 1.440 (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: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -552.956706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.956706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.867631 (E_RNA) where: Base-Base interactions energy: -380.318 where: short stacking energy: -153.533 Base-Backbone interact. energy: -0.676 local terms energy: -183.873236 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 11.911 (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: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -873.955947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.955947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.401811 (E_RNA) where: Base-Base interactions energy: -594.416 where: short stacking energy: -239.809 Base-Backbone interact. energy: -0.755 local terms energy: -279.230060 where: bonds (distance) C4'-P energy: -52.685 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -64.585 flat angles P-C4'-P energy: -40.264 tors. eta vs tors. theta energy: -67.782 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -867.497438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.497438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.387517 (E_RNA) where: Base-Base interactions energy: -600.945 where: short stacking energy: -257.392 Base-Backbone interact. energy: -0.255 local terms energy: -267.187168 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -79.574 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -837.321076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.321076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.766766 (E_RNA) where: Base-Base interactions energy: -573.066 where: short stacking energy: -233.808 Base-Backbone interact. energy: -0.386 local terms energy: -264.315167 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -77.072 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -833.137665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.137665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.863596 (E_RNA) where: Base-Base interactions energy: -564.508 where: short stacking energy: -236.678 Base-Backbone interact. energy: -0.409 local terms energy: -268.946506 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -55.405 flat angles C4'-P-C4' energy: -57.658 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -74.865 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -805.859053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.859053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.860176 (E_RNA) where: Base-Base interactions energy: -544.486 where: short stacking energy: -214.977 Base-Backbone interact. energy: -0.672 local terms energy: -262.702186 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -57.060 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -71.519 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -791.506760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.506760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.935267 (E_RNA) where: Base-Base interactions energy: -552.319 where: short stacking energy: -210.334 Base-Backbone interact. energy: -1.397 local terms energy: -239.219125 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -39.413 tors. eta vs tors. theta energy: -63.164 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: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -783.253913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.253913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.384361 (E_RNA) where: Base-Base interactions energy: -545.744 where: short stacking energy: -214.544 Base-Backbone interact. energy: -1.661 local terms energy: -239.409384 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -66.074 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -724.698065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.698065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.113206 (E_RNA) where: Base-Base interactions energy: -495.430 where: short stacking energy: -195.156 Base-Backbone interact. energy: 0.493 local terms energy: -232.175996 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -59.675 Dist. restrs. and SS energy: 2.415 (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: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -702.603831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.603831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.030752 (E_RNA) where: Base-Base interactions energy: -491.919 where: short stacking energy: -205.019 Base-Backbone interact. energy: -0.929 local terms energy: -211.183216 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -58.703 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -590.343925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.343925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.384374 (E_RNA) where: Base-Base interactions energy: -411.382 where: short stacking energy: -167.539 Base-Backbone interact. energy: -1.069 local terms energy: -185.933372 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: 8.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -875.305722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.305722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.522123 (E_RNA) where: Base-Base interactions energy: -607.453 where: short stacking energy: -259.258 Base-Backbone interact. energy: 1.629 local terms energy: -269.698097 where: bonds (distance) C4'-P energy: -52.992 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -79.728 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: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -865.619132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.619132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.551864 (E_RNA) where: Base-Base interactions energy: -584.015 where: short stacking energy: -248.730 Base-Backbone interact. energy: -0.769 local terms energy: -282.768198 where: bonds (distance) C4'-P energy: -51.159 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -62.730 flat angles P-C4'-P energy: -38.406 tors. eta vs tors. theta energy: -79.077 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -833.559824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.559824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.104597 (E_RNA) where: Base-Base interactions energy: -581.963 where: short stacking energy: -234.122 Base-Backbone interact. energy: 1.223 local terms energy: -253.364316 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -69.795 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: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -834.074915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.074915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.720122 (E_RNA) where: Base-Base interactions energy: -572.379 where: short stacking energy: -237.500 Base-Backbone interact. energy: -2.051 local terms energy: -260.289816 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -76.170 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -822.853568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.853568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.940585 (E_RNA) where: Base-Base interactions energy: -571.406 where: short stacking energy: -242.048 Base-Backbone interact. energy: -0.112 local terms energy: -252.422719 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -77.499 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -793.739850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.739850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.369400 (E_RNA) where: Base-Base interactions energy: -532.511 where: short stacking energy: -216.593 Base-Backbone interact. energy: -0.865 local terms energy: -260.993184 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -55.196 flat angles C4'-P-C4' energy: -54.693 flat angles P-C4'-P energy: -42.987 tors. eta vs tors. theta energy: -64.862 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -752.262106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.262106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.893077 (E_RNA) where: Base-Base interactions energy: -512.992 where: short stacking energy: -201.495 Base-Backbone interact. energy: -1.163 local terms energy: -239.738133 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -65.555 Dist. restrs. and SS energy: 1.631 (S_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: 412 Temperature: 1.250000 Total energy: -738.432367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.432367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.486629 (E_RNA) where: Base-Base interactions energy: -506.673 where: short stacking energy: -194.627 Base-Backbone interact. energy: -1.266 local terms energy: -232.547487 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -62.738 Dist. restrs. and SS energy: 2.054 (S_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: 412 Temperature: 1.300000 Total energy: -599.269992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.269992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.665934 (E_RNA) where: Base-Base interactions energy: -413.718 where: short stacking energy: -149.654 Base-Backbone interact. energy: -0.884 local terms energy: -194.063153 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -38.792 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: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -659.333341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.333341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.951894 (E_RNA) where: Base-Base interactions energy: -443.599 where: short stacking energy: -182.988 Base-Backbone interact. energy: 0.358 local terms energy: -220.710782 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -55.132 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -879.915942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.915942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.379267 (E_RNA) where: Base-Base interactions energy: -606.588 where: short stacking energy: -260.808 Base-Backbone interact. energy: 0.235 local terms energy: -275.298228 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -54.041 flat angles C4'-P-C4' energy: -58.280 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -78.933 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -870.323262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.323262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.439576 (E_RNA) where: Base-Base interactions energy: -594.589 where: short stacking energy: -254.695 Base-Backbone interact. energy: -0.362 local terms energy: -277.488950 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -59.750 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -76.151 Dist. restrs. and SS energy: 2.116 (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: 413 Temperature: 1.000000 Total energy: -842.147045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.147045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.348364 (E_RNA) where: Base-Base interactions energy: -566.233 where: short stacking energy: -248.183 Base-Backbone interact. energy: -0.601 local terms energy: -275.514356 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -59.023 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -74.569 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: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -819.066749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.066749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.402365 (E_RNA) where: Base-Base interactions energy: -563.847 where: short stacking energy: -222.520 Base-Backbone interact. energy: -0.506 local terms energy: -255.049521 where: bonds (distance) C4'-P energy: -51.533 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -66.804 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: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -790.175656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.175656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.231700 (E_RNA) where: Base-Base interactions energy: -561.778 where: short stacking energy: -223.114 Base-Backbone interact. energy: 0.060 local terms energy: -229.513119 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -69.815 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -780.702562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.702562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.210578 (E_RNA) where: Base-Base interactions energy: -540.728 where: short stacking energy: -227.186 Base-Backbone interact. energy: -0.746 local terms energy: -239.736599 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -70.266 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: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -748.758235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.758235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.464905 (E_RNA) where: Base-Base interactions energy: -516.788 where: short stacking energy: -200.447 Base-Backbone interact. energy: -0.540 local terms energy: -232.137761 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -53.162 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -53.903 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -748.225917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.225917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.264457 (E_RNA) where: Base-Base interactions energy: -520.025 where: short stacking energy: -198.953 Base-Backbone interact. energy: -0.827 local terms energy: -228.412064 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -57.774 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -586.236573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.236573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.394570 (E_RNA) where: Base-Base interactions energy: -425.281 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.775 local terms energy: -174.338862 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 14.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -658.325046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.325046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.881796 (E_RNA) where: Base-Base interactions energy: -456.559 where: short stacking energy: -186.611 Base-Backbone interact. energy: -2.067 local terms energy: -201.256211 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -895.431503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.431503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.684196 (E_RNA) where: Base-Base interactions energy: -615.422 where: short stacking energy: -267.994 Base-Backbone interact. energy: -0.199 local terms energy: -280.063938 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -54.955 flat angles C4'-P-C4' energy: -63.036 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -81.071 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -869.308748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.308748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.819422 (E_RNA) where: Base-Base interactions energy: -594.036 where: short stacking energy: -255.324 Base-Backbone interact. energy: -1.840 local terms energy: -274.943569 where: bonds (distance) C4'-P energy: -50.542 bonds (distance) P-C4' energy: -54.999 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -40.496 tors. eta vs tors. theta energy: -71.978 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -843.719136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.719136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.601659 (E_RNA) where: Base-Base interactions energy: -575.306 where: short stacking energy: -233.797 Base-Backbone interact. energy: -1.360 local terms energy: -268.121473 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -60.488 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -70.576 Dist. restrs. and SS energy: 0.883 (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: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -831.423992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.423992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.867235 (E_RNA) where: Base-Base interactions energy: -585.969 where: short stacking energy: -226.553 Base-Backbone interact. energy: -0.523 local terms energy: -247.376009 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -70.656 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -832.403021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.403021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.646756 (E_RNA) where: Base-Base interactions energy: -572.795 where: short stacking energy: -237.479 Base-Backbone interact. energy: -0.910 local terms energy: -259.941898 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -76.097 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -782.538542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.538542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.120522 (E_RNA) where: Base-Base interactions energy: -535.339 where: short stacking energy: -219.927 Base-Backbone interact. energy: -0.199 local terms energy: -248.583305 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -53.936 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -64.173 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -756.253503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.253503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.867897 (E_RNA) where: Base-Base interactions energy: -536.722 where: short stacking energy: -219.133 Base-Backbone interact. energy: -1.356 local terms energy: -218.789944 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -62.047 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -732.588771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.588771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.571724 (E_RNA) where: Base-Base interactions energy: -518.448 where: short stacking energy: -198.565 Base-Backbone interact. energy: -0.327 local terms energy: -214.796638 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -54.372 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -649.317874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.317874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.756487 (E_RNA) where: Base-Base interactions energy: -433.475 where: short stacking energy: -178.362 Base-Backbone interact. energy: 2.064 local terms energy: -221.345315 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 3.439 (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: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -572.465523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.465523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.198101 (E_RNA) where: Base-Base interactions energy: -398.975 where: short stacking energy: -144.760 Base-Backbone interact. energy: 0.954 local terms energy: -185.177658 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 10.733 (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: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -893.439142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.439142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.042558 (E_RNA) where: Base-Base interactions energy: -615.868 where: short stacking energy: -255.632 Base-Backbone interact. energy: 1.162 local terms energy: -279.337053 where: bonds (distance) C4'-P energy: -50.537 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -59.400 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -80.480 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: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -875.992788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.992788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.613444 (E_RNA) where: Base-Base interactions energy: -597.988 where: short stacking energy: -260.654 Base-Backbone interact. energy: -0.329 local terms energy: -279.295974 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -55.765 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -77.359 Dist. restrs. and SS energy: 1.621 (S_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: 415 Temperature: 1.000000 Total energy: -864.760056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.760056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.235752 (E_RNA) where: Base-Base interactions energy: -598.117 where: short stacking energy: -256.571 Base-Backbone interact. energy: -1.097 local terms energy: -266.021749 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -43.641 tors. eta vs tors. theta energy: -76.689 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: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -815.645368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.645368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.558953 (E_RNA) where: Base-Base interactions energy: -558.233 where: short stacking energy: -233.686 Base-Backbone interact. energy: -0.346 local terms energy: -257.980073 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -53.263 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -74.760 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -816.011416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.011416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.923854 (E_RNA) where: Base-Base interactions energy: -567.286 where: short stacking energy: -231.423 Base-Backbone interact. energy: -0.377 local terms energy: -249.260973 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -66.399 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -772.647130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.647130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.682411 (E_RNA) where: Base-Base interactions energy: -536.453 where: short stacking energy: -219.709 Base-Backbone interact. energy: -0.789 local terms energy: -237.440370 where: bonds (distance) C4'-P energy: -48.078 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -58.224 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -749.755963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.755963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.117755 (E_RNA) where: Base-Base interactions energy: -523.714 where: short stacking energy: -209.697 Base-Backbone interact. energy: -0.427 local terms energy: -226.976431 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -44.448 tors. eta vs tors. theta energy: -61.402 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -730.236924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.236924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.093943 (E_RNA) where: Base-Base interactions energy: -509.785 where: short stacking energy: -204.250 Base-Backbone interact. energy: -0.744 local terms energy: -220.564745 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -55.731 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -55.300 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: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -665.534419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.534419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.051131 (E_RNA) where: Base-Base interactions energy: -457.943 where: short stacking energy: -191.408 Base-Backbone interact. energy: 0.447 local terms energy: -210.555088 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -54.940 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: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -582.538883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.538883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.514489 (E_RNA) where: Base-Base interactions energy: -409.564 where: short stacking energy: -157.124 Base-Backbone interact. energy: 0.966 local terms energy: -187.916820 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 13.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -884.498615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.498615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.775868 (E_RNA) where: Base-Base interactions energy: -605.249 where: short stacking energy: -263.470 Base-Backbone interact. energy: -0.274 local terms energy: -281.252405 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -43.090 tors. eta vs tors. theta energy: -75.981 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -861.556928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.556928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.589132 (E_RNA) where: Base-Base interactions energy: -592.527 where: short stacking energy: -255.033 Base-Backbone interact. energy: -0.054 local terms energy: -270.007928 where: bonds (distance) C4'-P energy: -52.228 bonds (distance) P-C4' energy: -53.590 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -77.548 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: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -848.840902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.840902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.542663 (E_RNA) where: Base-Base interactions energy: -576.589 where: short stacking energy: -246.480 Base-Backbone interact. energy: 0.206 local terms energy: -273.159212 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -77.403 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: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -838.422477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.422477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.263223 (E_RNA) where: Base-Base interactions energy: -560.776 where: short stacking energy: -238.989 Base-Backbone interact. energy: -0.185 local terms energy: -279.302412 where: bonds (distance) C4'-P energy: -56.239 bonds (distance) P-C4' energy: -59.297 flat angles C4'-P-C4' energy: -58.929 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -73.132 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -816.187521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.187521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.737850 (E_RNA) where: Base-Base interactions energy: -565.756 where: short stacking energy: -235.204 Base-Backbone interact. energy: -0.173 local terms energy: -252.809090 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -74.669 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -749.997296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.997296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.175213 (E_RNA) where: Base-Base interactions energy: -523.610 where: short stacking energy: -212.226 Base-Backbone interact. energy: -1.407 local terms energy: -226.158486 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -61.232 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -741.007139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.007139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.710443 (E_RNA) where: Base-Base interactions energy: -519.386 where: short stacking energy: -206.962 Base-Backbone interact. energy: 0.373 local terms energy: -222.697370 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -56.625 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: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -741.100409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.100409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.623224 (E_RNA) where: Base-Base interactions energy: -511.181 where: short stacking energy: -213.187 Base-Backbone interact. energy: -0.768 local terms energy: -229.673799 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -65.033 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: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -674.055849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.055849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.010043 (E_RNA) where: Base-Base interactions energy: -477.903 where: short stacking energy: -182.865 Base-Backbone interact. energy: -0.930 local terms energy: -196.177075 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -565.099768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.099768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.357147 (E_RNA) where: Base-Base interactions energy: -396.108 where: short stacking energy: -154.447 Base-Backbone interact. energy: -1.973 local terms energy: -178.276467 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 11.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -890.053426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.053426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.822136 (E_RNA) where: Base-Base interactions energy: -618.033 where: short stacking energy: -265.505 Base-Backbone interact. energy: -0.525 local terms energy: -273.263859 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -42.788 tors. eta vs tors. theta energy: -78.465 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -855.223795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.223795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.897131 (E_RNA) where: Base-Base interactions energy: -592.420 where: short stacking energy: -250.180 Base-Backbone interact. energy: -0.826 local terms energy: -262.651156 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -56.153 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -70.948 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: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -862.605569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.605569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.406602 (E_RNA) where: Base-Base interactions energy: -599.083 where: short stacking energy: -248.426 Base-Backbone interact. energy: 1.359 local terms energy: -265.682296 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -44.894 tors. eta vs tors. theta energy: -77.063 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -825.400716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.400716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.250542 (E_RNA) where: Base-Base interactions energy: -558.596 where: short stacking energy: -229.318 Base-Backbone interact. energy: -0.631 local terms energy: -268.023320 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -54.856 flat angles C4'-P-C4' energy: -54.885 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -71.669 Dist. restrs. and SS energy: 1.850 (S_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: 417 Temperature: 1.100000 Total energy: -808.143300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.143300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.763139 (E_RNA) where: Base-Base interactions energy: -549.749 where: short stacking energy: -228.048 Base-Backbone interact. energy: -0.354 local terms energy: -258.660283 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -68.658 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -782.230610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.230610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.865638 (E_RNA) where: Base-Base interactions energy: -544.004 where: short stacking energy: -216.835 Base-Backbone interact. energy: -0.076 local terms energy: -238.785672 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -62.216 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -750.899439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.899439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.773551 (E_RNA) where: Base-Base interactions energy: -521.221 where: short stacking energy: -213.141 Base-Backbone interact. energy: 0.667 local terms energy: -232.895742 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -681.051012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.051012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.135111 (E_RNA) where: Base-Base interactions energy: -471.622 where: short stacking energy: -192.603 Base-Backbone interact. energy: -1.990 local terms energy: -209.523584 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -736.193974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.193974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.351584 (E_RNA) where: Base-Base interactions energy: -510.748 where: short stacking energy: -203.427 Base-Backbone interact. energy: -0.906 local terms energy: -225.697893 where: bonds (distance) C4'-P energy: -49.295 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -58.644 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -600.785252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.785252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.331879 (E_RNA) where: Base-Base interactions energy: -429.247 where: short stacking energy: -173.201 Base-Backbone interact. energy: -0.149 local terms energy: -187.935584 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 16.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -879.344021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.344021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.914645 (E_RNA) where: Base-Base interactions energy: -609.892 where: short stacking energy: -251.413 Base-Backbone interact. energy: -0.238 local terms energy: -269.784602 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -57.833 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -75.666 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: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -852.385394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.385394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.905194 (E_RNA) where: Base-Base interactions energy: -576.824 where: short stacking energy: -235.565 Base-Backbone interact. energy: -1.016 local terms energy: -277.064745 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -60.646 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -69.687 Dist. restrs. and SS energy: 2.520 (S_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: 418 Temperature: 1.000000 Total energy: -840.184104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.184104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.145367 (E_RNA) where: Base-Base interactions energy: -565.434 where: short stacking energy: -244.496 Base-Backbone interact. energy: -0.293 local terms energy: -275.417927 where: bonds (distance) C4'-P energy: -56.792 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -63.682 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -74.266 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: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -819.138079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.138079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.795313 (E_RNA) where: Base-Base interactions energy: -569.304 where: short stacking energy: -243.747 Base-Backbone interact. energy: -0.663 local terms energy: -249.828398 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -66.779 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: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -785.416719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.416719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.275656 (E_RNA) where: Base-Base interactions energy: -554.839 where: short stacking energy: -222.956 Base-Backbone interact. energy: -1.093 local terms energy: -230.343521 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -64.668 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -791.131696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.131696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.028833 (E_RNA) where: Base-Base interactions energy: -541.679 where: short stacking energy: -215.087 Base-Backbone interact. energy: -0.433 local terms energy: -249.916454 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -67.440 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -754.512072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.512072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.197320 (E_RNA) where: Base-Base interactions energy: -537.387 where: short stacking energy: -222.006 Base-Backbone interact. energy: -0.894 local terms energy: -219.306319 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -57.707 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -682.534245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.534245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.203406 (E_RNA) where: Base-Base interactions energy: -460.810 where: short stacking energy: -177.279 Base-Backbone interact. energy: -0.632 local terms energy: -221.761759 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -701.720334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.720334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.142228 (E_RNA) where: Base-Base interactions energy: -494.448 where: short stacking energy: -188.405 Base-Backbone interact. energy: -1.562 local terms energy: -206.132005 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -576.502578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.502578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.103233 (E_RNA) where: Base-Base interactions energy: -416.923 where: short stacking energy: -164.543 Base-Backbone interact. energy: 0.312 local terms energy: -173.492081 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -30.660 Dist. restrs. and SS energy: 13.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -891.271234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.271234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.360262 (E_RNA) where: Base-Base interactions energy: -611.248 where: short stacking energy: -268.515 Base-Backbone interact. energy: -0.215 local terms energy: -281.898031 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -39.160 tors. eta vs tors. theta energy: -86.433 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -874.652719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.652719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.934523 (E_RNA) where: Base-Base interactions energy: -612.088 where: short stacking energy: -253.476 Base-Backbone interact. energy: -0.110 local terms energy: -262.735756 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -71.685 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: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -850.688207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.688207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.371631 (E_RNA) where: Base-Base interactions energy: -589.355 where: short stacking energy: -237.281 Base-Backbone interact. energy: -0.568 local terms energy: -261.448370 where: bonds (distance) C4'-P energy: -53.430 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -39.815 tors. eta vs tors. theta energy: -72.419 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -821.139793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.139793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.495057 (E_RNA) where: Base-Base interactions energy: -572.776 where: short stacking energy: -230.876 Base-Backbone interact. energy: 5.399 local terms energy: -255.118007 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -75.570 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -792.854103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.854103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.579609 (E_RNA) where: Base-Base interactions energy: -560.548 where: short stacking energy: -224.908 Base-Backbone interact. energy: -0.502 local terms energy: -232.528966 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -54.079 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: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -763.980332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.980332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.611657 (E_RNA) where: Base-Base interactions energy: -532.824 where: short stacking energy: -218.862 Base-Backbone interact. energy: -0.709 local terms energy: -231.078361 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -59.439 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -785.667710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.667710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.598563 (E_RNA) where: Base-Base interactions energy: -559.472 where: short stacking energy: -208.901 Base-Backbone interact. energy: -1.549 local terms energy: -225.577580 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 0.931 (S_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: 419 Temperature: 1.250000 Total energy: -714.919860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.919860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.330597 (E_RNA) where: Base-Base interactions energy: -489.568 where: short stacking energy: -187.896 Base-Backbone interact. energy: -0.648 local terms energy: -225.113889 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -705.675270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.675270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.038704 (E_RNA) where: Base-Base interactions energy: -499.410 where: short stacking energy: -201.042 Base-Backbone interact. energy: -0.328 local terms energy: -206.300257 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -57.080 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -617.575864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.575864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.835009 (E_RNA) where: Base-Base interactions energy: -442.077 where: short stacking energy: -167.444 Base-Backbone interact. energy: 0.474 local terms energy: -178.232459 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -891.564439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.564439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.294825 (E_RNA) where: Base-Base interactions energy: -609.111 where: short stacking energy: -270.342 Base-Backbone interact. energy: -0.995 local terms energy: -282.189058 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -54.896 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -42.774 tors. eta vs tors. theta energy: -79.270 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -872.114345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.114345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.578425 (E_RNA) where: Base-Base interactions energy: -596.519 where: short stacking energy: -252.648 Base-Backbone interact. energy: 0.024 local terms energy: -277.083432 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -62.970 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -78.935 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -852.071179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.071179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.993440 (E_RNA) where: Base-Base interactions energy: -590.958 where: short stacking energy: -248.733 Base-Backbone interact. energy: -1.544 local terms energy: -260.491379 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -71.990 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: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -819.875191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.875191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.258526 (E_RNA) where: Base-Base interactions energy: -558.296 where: short stacking energy: -229.618 Base-Backbone interact. energy: -0.221 local terms energy: -262.741433 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -60.321 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -64.563 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: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -795.577421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.577421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.978729 (E_RNA) where: Base-Base interactions energy: -551.006 where: short stacking energy: -218.161 Base-Backbone interact. energy: -1.427 local terms energy: -244.546488 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -59.852 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -770.367701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.367701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.521389 (E_RNA) where: Base-Base interactions energy: -516.582 where: short stacking energy: -229.473 Base-Backbone interact. energy: -0.628 local terms energy: -254.311258 where: bonds (distance) C4'-P energy: -53.214 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -54.523 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -68.045 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -757.232868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.232868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.306220 (E_RNA) where: Base-Base interactions energy: -537.411 where: short stacking energy: -202.695 Base-Backbone interact. energy: -1.282 local terms energy: -219.613213 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -56.470 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -704.867594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.867594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.172699 (E_RNA) where: Base-Base interactions energy: -498.393 where: short stacking energy: -179.689 Base-Backbone interact. energy: 2.651 local terms energy: -210.430453 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -683.984545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.984545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.060920 (E_RNA) where: Base-Base interactions energy: -479.036 where: short stacking energy: -192.581 Base-Backbone interact. energy: -0.040 local terms energy: -205.985019 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -601.507543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.507543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.280623 (E_RNA) where: Base-Base interactions energy: -412.720 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.565 local terms energy: -195.995865 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -37.483 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 7.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -890.494141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.494141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.824064 (E_RNA) where: Base-Base interactions energy: -608.081 where: short stacking energy: -267.536 Base-Backbone interact. energy: -1.205 local terms energy: -282.537801 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -50.691 flat angles C4'-P-C4' energy: -58.277 flat angles P-C4'-P energy: -45.230 tors. eta vs tors. theta energy: -82.177 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -869.096457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.096457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.336958 (E_RNA) where: Base-Base interactions energy: -595.872 where: short stacking energy: -250.432 Base-Backbone interact. energy: 0.203 local terms energy: -275.668631 where: bonds (distance) C4'-P energy: -53.181 bonds (distance) P-C4' energy: -56.802 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -77.721 Dist. restrs. and SS energy: 2.241 (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: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -851.803152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.803152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.865568 (E_RNA) where: Base-Base interactions energy: -594.697 where: short stacking energy: -252.702 Base-Backbone interact. energy: -0.033 local terms energy: -258.135293 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -76.143 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -815.973903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.973903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.622371 (E_RNA) where: Base-Base interactions energy: -565.749 where: short stacking energy: -241.594 Base-Backbone interact. energy: -0.338 local terms energy: -251.535568 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -68.524 Dist. restrs. and SS energy: 1.648 (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: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -779.898840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.898840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.286113 (E_RNA) where: Base-Base interactions energy: -554.517 where: short stacking energy: -241.702 Base-Backbone interact. energy: -0.643 local terms energy: -227.125894 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -66.039 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -779.216746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.216746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.183662 (E_RNA) where: Base-Base interactions energy: -549.017 where: short stacking energy: -227.428 Base-Backbone interact. energy: 3.246 local terms energy: -235.412621 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -60.039 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -751.743750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.743750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.126234 (E_RNA) where: Base-Base interactions energy: -515.754 where: short stacking energy: -203.712 Base-Backbone interact. energy: -0.245 local terms energy: -237.985624 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -63.465 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -729.121957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.121957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.036566 (E_RNA) where: Base-Base interactions energy: -504.839 where: short stacking energy: -200.145 Base-Backbone interact. energy: -0.432 local terms energy: -224.765278 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -59.871 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -54.684 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -715.021124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.021124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.080456 (E_RNA) where: Base-Base interactions energy: -506.000 where: short stacking energy: -202.552 Base-Backbone interact. energy: 1.143 local terms energy: -211.223485 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -55.162 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: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -618.120460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.120460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.843078 (E_RNA) where: Base-Base interactions energy: -441.029 where: short stacking energy: -167.185 Base-Backbone interact. energy: 3.317 local terms energy: -186.130863 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -878.853065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.853065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.716127 (E_RNA) where: Base-Base interactions energy: -593.687 where: short stacking energy: -247.886 Base-Backbone interact. energy: -1.630 local terms energy: -285.399056 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -54.383 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -48.294 tors. eta vs tors. theta energy: -76.207 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -861.116352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.116352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.030824 (E_RNA) where: Base-Base interactions energy: -579.528 where: short stacking energy: -256.331 Base-Backbone interact. energy: -1.700 local terms energy: -281.802724 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -54.740 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -80.138 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -849.399789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.399789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.558699 (E_RNA) where: Base-Base interactions energy: -573.821 where: short stacking energy: -243.715 Base-Backbone interact. energy: 0.882 local terms energy: -278.620246 where: bonds (distance) C4'-P energy: -52.106 bonds (distance) P-C4' energy: -58.242 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -72.180 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -826.418011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.418011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.558770 (E_RNA) where: Base-Base interactions energy: -568.441 where: short stacking energy: -245.177 Base-Backbone interact. energy: -0.093 local terms energy: -260.024255 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -57.152 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -78.051 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -765.444174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.444174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.153935 (E_RNA) where: Base-Base interactions energy: -520.861 where: short stacking energy: -222.518 Base-Backbone interact. energy: 0.281 local terms energy: -245.573726 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -62.248 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -775.005476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.005476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.912877 (E_RNA) where: Base-Base interactions energy: -535.188 where: short stacking energy: -220.596 Base-Backbone interact. energy: -1.626 local terms energy: -239.099798 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -59.792 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -748.034809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.034809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.619922 (E_RNA) where: Base-Base interactions energy: -542.930 where: short stacking energy: -219.689 Base-Backbone interact. energy: 4.709 local terms energy: -211.822934 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -58.621 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -721.271458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.271458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.804869 (E_RNA) where: Base-Base interactions energy: -502.276 where: short stacking energy: -199.647 Base-Backbone interact. energy: 2.378 local terms energy: -221.906921 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -617.869721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.869721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.021744 (E_RNA) where: Base-Base interactions energy: -441.015 where: short stacking energy: -172.138 Base-Backbone interact. energy: -2.376 local terms energy: -188.630205 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 14.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -686.486552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.486552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.597333 (E_RNA) where: Base-Base interactions energy: -469.996 where: short stacking energy: -182.707 Base-Backbone interact. energy: -1.123 local terms energy: -217.230762 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -53.450 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -886.151567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.151567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.506877 (E_RNA) where: Base-Base interactions energy: -594.706 where: short stacking energy: -273.795 Base-Backbone interact. energy: -1.022 local terms energy: -290.778182 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -56.013 flat angles C4'-P-C4' energy: -57.221 flat angles P-C4'-P energy: -46.186 tors. eta vs tors. theta energy: -83.797 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: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -866.131306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.131306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.701355 (E_RNA) where: Base-Base interactions energy: -591.219 where: short stacking energy: -260.813 Base-Backbone interact. energy: -0.111 local terms energy: -276.371584 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -57.814 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -77.479 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -858.610921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.610921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.181020 (E_RNA) where: Base-Base interactions energy: -577.710 where: short stacking energy: -238.280 Base-Backbone interact. energy: -0.102 local terms energy: -281.369019 where: bonds (distance) C4'-P energy: -56.830 bonds (distance) P-C4' energy: -55.196 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -71.883 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -803.284380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.284380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.878224 (E_RNA) where: Base-Base interactions energy: -550.077 where: short stacking energy: -220.558 Base-Backbone interact. energy: -0.653 local terms energy: -253.148380 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -53.824 flat angles C4'-P-C4' energy: -57.441 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -54.478 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: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -802.403490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.403490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.674286 (E_RNA) where: Base-Base interactions energy: -544.643 where: short stacking energy: -225.494 Base-Backbone interact. energy: 0.505 local terms energy: -258.536806 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -57.620 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -70.950 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: 423 Temperature: 1.150000 Total energy: -752.557941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.557941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.098685 (E_RNA) where: Base-Base interactions energy: -526.995 where: short stacking energy: -211.375 Base-Backbone interact. energy: -0.663 local terms energy: -225.962928 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -57.242 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -748.497271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.497271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.146151 (E_RNA) where: Base-Base interactions energy: -517.883 where: short stacking energy: -197.074 Base-Backbone interact. energy: 0.664 local terms energy: -233.927213 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -59.011 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -55.065 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -708.957642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.957642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.029236 (E_RNA) where: Base-Base interactions energy: -493.970 where: short stacking energy: -188.217 Base-Backbone interact. energy: 0.920 local terms energy: -216.980054 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -647.986422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.986422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.700267 (E_RNA) where: Base-Base interactions energy: -454.856 where: short stacking energy: -187.266 Base-Backbone interact. energy: 0.125 local terms energy: -196.969202 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -671.839424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.839424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.381270 (E_RNA) where: Base-Base interactions energy: -464.703 where: short stacking energy: -178.235 Base-Backbone interact. energy: -0.532 local terms energy: -209.146575 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -859.007381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.007381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.456941 (E_RNA) where: Base-Base interactions energy: -595.582 where: short stacking energy: -248.235 Base-Backbone interact. energy: -0.843 local terms energy: -263.031173 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -58.607 flat angles C4'-P-C4' energy: -54.686 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -71.148 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -862.917609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.917609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.776878 (E_RNA) where: Base-Base interactions energy: -584.121 where: short stacking energy: -248.705 Base-Backbone interact. energy: -0.500 local terms energy: -279.155247 where: bonds (distance) C4'-P energy: -53.015 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -62.455 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -73.654 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -860.873137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.873137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.991788 (E_RNA) where: Base-Base interactions energy: -586.409 where: short stacking energy: -238.983 Base-Backbone interact. energy: 0.966 local terms energy: -276.548731 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -53.249 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -73.274 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -836.403397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.403397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.881164 (E_RNA) where: Base-Base interactions energy: -587.022 where: short stacking energy: -228.548 Base-Backbone interact. energy: -0.433 local terms energy: -250.426311 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -42.157 tors. eta vs tors. theta energy: -63.728 Dist. restrs. and SS energy: 1.478 (S_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: 424 Temperature: 1.100000 Total energy: -775.088421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.088421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.430667 (E_RNA) where: Base-Base interactions energy: -536.108 where: short stacking energy: -218.485 Base-Backbone interact. energy: -0.359 local terms energy: -241.021382 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -55.334 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -58.449 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -797.034910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.034910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.404141 (E_RNA) where: Base-Base interactions energy: -540.512 where: short stacking energy: -232.379 Base-Backbone interact. energy: -0.023 local terms energy: -256.869622 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -70.919 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: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -754.113158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.113158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.719019 (E_RNA) where: Base-Base interactions energy: -522.569 where: short stacking energy: -193.470 Base-Backbone interact. energy: -0.791 local terms energy: -231.358589 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -60.033 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -716.383954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.383954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.326679 (E_RNA) where: Base-Base interactions energy: -495.263 where: short stacking energy: -190.624 Base-Backbone interact. energy: 0.235 local terms energy: -222.298622 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -59.593 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -655.455305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.455305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.883574 (E_RNA) where: Base-Base interactions energy: -452.763 where: short stacking energy: -185.420 Base-Backbone interact. energy: -1.630 local terms energy: -206.490803 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -53.772 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -662.049481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.049481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.766222 (E_RNA) where: Base-Base interactions energy: -461.285 where: short stacking energy: -182.962 Base-Backbone interact. energy: -0.279 local terms energy: -202.202787 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -53.343 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -857.166927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.166927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.644888 (E_RNA) where: Base-Base interactions energy: -588.802 where: short stacking energy: -229.865 Base-Backbone interact. energy: 0.083 local terms energy: -268.926159 where: bonds (distance) C4'-P energy: -53.450 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -60.359 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -65.010 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: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -883.647041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.647041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.698283 (E_RNA) where: Base-Base interactions energy: -600.971 where: short stacking energy: -257.881 Base-Backbone interact. energy: -0.502 local terms energy: -283.225489 where: bonds (distance) C4'-P energy: -51.426 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -61.502 flat angles P-C4'-P energy: -40.964 tors. eta vs tors. theta energy: -78.582 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -840.771558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.771558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.142223 (E_RNA) where: Base-Base interactions energy: -573.306 where: short stacking energy: -249.358 Base-Backbone interact. energy: -0.362 local terms energy: -268.474042 where: bonds (distance) C4'-P energy: -54.961 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -60.491 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -73.551 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -819.089123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.089123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.097749 (E_RNA) where: Base-Base interactions energy: -578.752 where: short stacking energy: -246.698 Base-Backbone interact. energy: -0.443 local terms energy: -240.902919 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -71.657 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -779.825665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.825665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.652385 (E_RNA) where: Base-Base interactions energy: -551.522 where: short stacking energy: -227.958 Base-Backbone interact. energy: -0.428 local terms energy: -228.871274 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -62.417 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -57.257 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -805.251038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.251038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.985506 (E_RNA) where: Base-Base interactions energy: -543.372 where: short stacking energy: -227.589 Base-Backbone interact. energy: -1.033 local terms energy: -261.579816 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -59.523 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -71.989 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -773.015029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.015029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.214428 (E_RNA) where: Base-Base interactions energy: -533.074 where: short stacking energy: -211.619 Base-Backbone interact. energy: -0.333 local terms energy: -240.807299 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -67.280 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -690.714330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.714330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.426796 (E_RNA) where: Base-Base interactions energy: -502.510 where: short stacking energy: -194.993 Base-Backbone interact. energy: 1.620 local terms energy: -190.536807 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -686.025390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.025390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.817620 (E_RNA) where: Base-Base interactions energy: -458.381 where: short stacking energy: -183.749 Base-Backbone interact. energy: -1.241 local terms energy: -233.195249 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 6.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -634.444656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.444656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.078402 (E_RNA) where: Base-Base interactions energy: -449.832 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.240 local terms energy: -194.006606 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 9.634 (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: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -859.623902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.623902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.863278 (E_RNA) where: Base-Base interactions energy: -596.125 where: short stacking energy: -245.537 Base-Backbone interact. energy: -0.308 local terms energy: -264.430967 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -58.001 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -67.063 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -862.872350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.872350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.025873 (E_RNA) where: Base-Base interactions energy: -584.654 where: short stacking energy: -239.845 Base-Backbone interact. energy: -0.508 local terms energy: -278.864450 where: bonds (distance) C4'-P energy: -51.685 bonds (distance) P-C4' energy: -57.181 flat angles C4'-P-C4' energy: -60.855 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -68.624 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -860.607480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.607480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.355140 (E_RNA) where: Base-Base interactions energy: -580.294 where: short stacking energy: -253.012 Base-Backbone interact. energy: -0.406 local terms energy: -280.654733 where: bonds (distance) C4'-P energy: -52.038 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -58.953 flat angles P-C4'-P energy: -43.110 tors. eta vs tors. theta energy: -75.946 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: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -789.598284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.598284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.329834 (E_RNA) where: Base-Base interactions energy: -540.245 where: short stacking energy: -206.760 Base-Backbone interact. energy: 0.555 local terms energy: -250.639416 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -50.260 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -61.134 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -808.904102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.904102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.447569 (E_RNA) where: Base-Base interactions energy: -568.128 where: short stacking energy: -238.958 Base-Backbone interact. energy: -0.969 local terms energy: -240.350565 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -56.979 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -66.297 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -776.336670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.336670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.204224 (E_RNA) where: Base-Base interactions energy: -548.440 where: short stacking energy: -224.647 Base-Backbone interact. energy: -1.292 local terms energy: -227.601578 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -52.005 flat angles P-C4'-P energy: -39.464 tors. eta vs tors. theta energy: -63.392 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -777.964762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.964762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.015096 (E_RNA) where: Base-Base interactions energy: -534.030 where: short stacking energy: -224.681 Base-Backbone interact. energy: -0.801 local terms energy: -244.184538 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -69.255 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -695.262384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.262384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.685533 (E_RNA) where: Base-Base interactions energy: -490.139 where: short stacking energy: -185.058 Base-Backbone interact. energy: -0.752 local terms energy: -204.794287 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -52.715 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -676.085637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.085637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.609877 (E_RNA) where: Base-Base interactions energy: -454.450 where: short stacking energy: -185.032 Base-Backbone interact. energy: -1.599 local terms energy: -226.560268 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -631.729597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.729597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.219695 (E_RNA) where: Base-Base interactions energy: -445.262 where: short stacking energy: -175.263 Base-Backbone interact. energy: -0.703 local terms energy: -187.253985 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -863.144998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.144998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.140985 (E_RNA) where: Base-Base interactions energy: -595.162 where: short stacking energy: -245.332 Base-Backbone interact. energy: -0.458 local terms energy: -268.520887 where: bonds (distance) C4'-P energy: -55.436 bonds (distance) P-C4' energy: -46.490 flat angles C4'-P-C4' energy: -55.880 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -72.272 Dist. restrs. and SS energy: 0.996 (S_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: 427 Temperature: 0.950000 Total energy: -861.965940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.965940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.849366 (E_RNA) where: Base-Base interactions energy: -592.781 where: short stacking energy: -260.101 Base-Backbone interact. energy: -1.929 local terms energy: -268.139439 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -40.263 tors. eta vs tors. theta energy: -75.125 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -856.909935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.909935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.736105 (E_RNA) where: Base-Base interactions energy: -580.796 where: short stacking energy: -244.614 Base-Backbone interact. energy: -0.571 local terms energy: -276.368657 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -58.730 flat angles P-C4'-P energy: -41.297 tors. eta vs tors. theta energy: -71.537 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: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -844.710560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.710560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.940189 (E_RNA) where: Base-Base interactions energy: -579.886 where: short stacking energy: -256.178 Base-Backbone interact. energy: -1.230 local terms energy: -264.824890 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -77.669 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -784.541880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.541880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.958164 (E_RNA) where: Base-Base interactions energy: -550.185 where: short stacking energy: -212.790 Base-Backbone interact. energy: -0.945 local terms energy: -233.827419 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -62.317 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -772.412127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.412127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.908787 (E_RNA) where: Base-Base interactions energy: -548.869 where: short stacking energy: -221.514 Base-Backbone interact. energy: 0.175 local terms energy: -224.215344 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -59.268 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -755.753174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.753174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.207191 (E_RNA) where: Base-Base interactions energy: -514.641 where: short stacking energy: -210.435 Base-Backbone interact. energy: 0.278 local terms energy: -242.844386 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -57.193 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -63.551 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -695.414326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.414326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.322914 (E_RNA) where: Base-Base interactions energy: -489.780 where: short stacking energy: -189.794 Base-Backbone interact. energy: 4.406 local terms energy: -210.948900 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -48.816 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: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -669.972113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.972113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.902528 (E_RNA) where: Base-Base interactions energy: -472.378 where: short stacking energy: -177.406 Base-Backbone interact. energy: -1.551 local terms energy: -197.972799 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -640.756772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.756772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.199832 (E_RNA) where: Base-Base interactions energy: -462.780 where: short stacking energy: -189.664 Base-Backbone interact. energy: -0.172 local terms energy: -181.247422 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 3.443 (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: 428 Temperature: 0.900000 Total energy: -881.487339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.487339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.971191 (E_RNA) where: Base-Base interactions energy: -601.235 where: short stacking energy: -258.916 Base-Backbone interact. energy: -0.061 local terms energy: -280.674512 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -60.721 flat angles P-C4'-P energy: -46.871 tors. eta vs tors. theta energy: -76.806 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -866.220480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.220480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.391989 (E_RNA) where: Base-Base interactions energy: -608.771 where: short stacking energy: -254.465 Base-Backbone interact. energy: -0.583 local terms energy: -257.037818 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -71.958 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -841.114519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.114519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.820748 (E_RNA) where: Base-Base interactions energy: -580.151 where: short stacking energy: -227.239 Base-Backbone interact. energy: -0.903 local terms energy: -260.766894 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -42.110 tors. eta vs tors. theta energy: -71.332 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -813.361897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.361897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.111371 (E_RNA) where: Base-Base interactions energy: -546.273 where: short stacking energy: -245.017 Base-Backbone interact. energy: -0.918 local terms energy: -266.920309 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -56.848 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -71.081 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: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -787.403529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.403529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.254190 (E_RNA) where: Base-Base interactions energy: -563.067 where: short stacking energy: -221.707 Base-Backbone interact. energy: -0.649 local terms energy: -224.537814 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -55.510 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -762.009935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.009935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.913851 (E_RNA) where: Base-Base interactions energy: -525.621 where: short stacking energy: -204.329 Base-Backbone interact. energy: -0.116 local terms energy: -237.177098 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -37.324 tors. eta vs tors. theta energy: -60.367 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: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -739.355682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.355682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.000757 (E_RNA) where: Base-Base interactions energy: -524.876 where: short stacking energy: -196.204 Base-Backbone interact. energy: -0.511 local terms energy: -214.850390 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -63.821 Dist. restrs. and SS energy: 0.645 (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: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -707.478160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.478160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.514652 (E_RNA) where: Base-Base interactions energy: -493.879 where: short stacking energy: -201.376 Base-Backbone interact. energy: -0.487 local terms energy: -214.148936 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -53.153 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: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -646.787837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.787837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.797244 (E_RNA) where: Base-Base interactions energy: -447.660 where: short stacking energy: -165.895 Base-Backbone interact. energy: 0.132 local terms energy: -208.270050 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 9.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -637.647269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.647269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.700318 (E_RNA) where: Base-Base interactions energy: -446.030 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.746 local terms energy: -194.924460 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -889.148451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.148451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.855136 (E_RNA) where: Base-Base interactions energy: -615.683 where: short stacking energy: -256.991 Base-Backbone interact. energy: 1.207 local terms energy: -275.379266 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -56.507 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -76.716 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -856.490592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.490592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.790673 (E_RNA) where: Base-Base interactions energy: -593.607 where: short stacking energy: -258.934 Base-Backbone interact. energy: -0.314 local terms energy: -262.868892 where: bonds (distance) C4'-P energy: -54.664 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -38.834 tors. eta vs tors. theta energy: -71.805 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: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -846.293448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.293448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.049720 (E_RNA) where: Base-Base interactions energy: -577.190 where: short stacking energy: -246.189 Base-Backbone interact. energy: -1.176 local terms energy: -269.390239 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -53.014 flat angles C4'-P-C4' energy: -58.157 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -74.439 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -789.777291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.777291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.840706 (E_RNA) where: Base-Base interactions energy: -552.215 where: short stacking energy: -219.400 Base-Backbone interact. energy: -1.872 local terms energy: -236.753252 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -59.889 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -798.075658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.075658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.672349 (E_RNA) where: Base-Base interactions energy: -547.764 where: short stacking energy: -221.652 Base-Backbone interact. energy: -1.404 local terms energy: -249.504614 where: bonds (distance) C4'-P energy: -52.543 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -62.066 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: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -783.421941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.421941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.363254 (E_RNA) where: Base-Base interactions energy: -553.406 where: short stacking energy: -213.925 Base-Backbone interact. energy: -0.538 local terms energy: -230.418663 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -59.892 Dist. restrs. and SS energy: 0.941 (S_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: 429 Temperature: 1.200000 Total energy: -775.803319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.803319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.886997 (E_RNA) where: Base-Base interactions energy: -537.921 where: short stacking energy: -216.898 Base-Backbone interact. energy: -0.720 local terms energy: -238.246328 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -61.097 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -710.801964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.801964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.820126 (E_RNA) where: Base-Base interactions energy: -495.633 where: short stacking energy: -183.118 Base-Backbone interact. energy: 1.217 local terms energy: -217.403680 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -44.937 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: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -650.020299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.020299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.538225 (E_RNA) where: Base-Base interactions energy: -435.539 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.447 local terms energy: -221.551792 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 7.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -652.805428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.805428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.618577 (E_RNA) where: Base-Base interactions energy: -449.597 where: short stacking energy: -175.265 Base-Backbone interact. energy: -1.239 local terms energy: -205.782514 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -871.412773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.412773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.982929 (E_RNA) where: Base-Base interactions energy: -602.268 where: short stacking energy: -257.412 Base-Backbone interact. energy: 1.241 local terms energy: -270.955699 where: bonds (distance) C4'-P energy: -55.779 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -71.095 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -872.748029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.748029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.579343 (E_RNA) where: Base-Base interactions energy: -597.447 where: short stacking energy: -258.897 Base-Backbone interact. energy: 2.732 local terms energy: -278.864667 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -58.804 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -77.747 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: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -862.096092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.096092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.783150 (E_RNA) where: Base-Base interactions energy: -592.062 where: short stacking energy: -245.873 Base-Backbone interact. energy: -0.894 local terms energy: -269.827186 where: bonds (distance) C4'-P energy: -54.669 bonds (distance) P-C4' energy: -56.392 flat angles C4'-P-C4' energy: -56.845 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -65.595 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: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -822.230958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.230958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.292183 (E_RNA) where: Base-Base interactions energy: -565.864 where: short stacking energy: -233.423 Base-Backbone interact. energy: -0.363 local terms energy: -257.064924 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -38.829 tors. eta vs tors. theta energy: -67.024 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -789.737358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.737358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.117434 (E_RNA) where: Base-Base interactions energy: -539.089 where: short stacking energy: -225.985 Base-Backbone interact. energy: -1.134 local terms energy: -250.894477 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -69.071 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: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -807.028112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.028112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.137760 (E_RNA) where: Base-Base interactions energy: -554.932 where: short stacking energy: -245.908 Base-Backbone interact. energy: -0.528 local terms energy: -252.678080 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -73.051 Dist. restrs. and SS energy: 1.110 (S_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: 430 Temperature: 1.200000 Total energy: -776.637792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.637792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.107925 (E_RNA) where: Base-Base interactions energy: -541.091 where: short stacking energy: -227.582 Base-Backbone interact. energy: 5.071 local terms energy: -244.088085 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -51.917 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -75.406 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -684.415732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.415732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.554756 (E_RNA) where: Base-Base interactions energy: -485.877 where: short stacking energy: -182.957 Base-Backbone interact. energy: -1.482 local terms energy: -198.195978 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -664.624206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.624206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.088484 (E_RNA) where: Base-Base interactions energy: -466.442 where: short stacking energy: -174.560 Base-Backbone interact. energy: -0.921 local terms energy: -197.725032 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -650.633135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.633135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.105980 (E_RNA) where: Base-Base interactions energy: -474.480 where: short stacking energy: -185.633 Base-Backbone interact. energy: 0.521 local terms energy: -179.146721 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -879.180785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.180785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.588637 (E_RNA) where: Base-Base interactions energy: -598.100 where: short stacking energy: -257.695 Base-Backbone interact. energy: -1.175 local terms energy: -280.312992 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -57.436 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -44.371 tors. eta vs tors. theta energy: -73.334 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: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -864.144327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.144327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.120607 (E_RNA) where: Base-Base interactions energy: -601.610 where: short stacking energy: -241.733 Base-Backbone interact. energy: 0.896 local terms energy: -264.406301 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -51.775 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -41.442 tors. eta vs tors. theta energy: -68.745 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: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -832.734165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.734165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.511827 (E_RNA) where: Base-Base interactions energy: -571.023 where: short stacking energy: -234.151 Base-Backbone interact. energy: -0.735 local terms energy: -261.753233 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -62.701 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -71.357 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: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -805.308221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.308221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.839904 (E_RNA) where: Base-Base interactions energy: -547.824 where: short stacking energy: -222.831 Base-Backbone interact. energy: 0.679 local terms energy: -258.695381 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -42.341 tors. eta vs tors. theta energy: -67.385 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -803.259191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.259191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.175938 (E_RNA) where: Base-Base interactions energy: -553.538 where: short stacking energy: -225.941 Base-Backbone interact. energy: -0.892 local terms energy: -249.746250 where: bonds (distance) C4'-P energy: -56.880 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -64.414 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -786.728848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.728848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.125949 (E_RNA) where: Base-Base interactions energy: -555.701 where: short stacking energy: -230.487 Base-Backbone interact. energy: -0.172 local terms energy: -232.253140 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -62.317 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: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -750.783862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.783862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.672397 (E_RNA) where: Base-Base interactions energy: -522.316 where: short stacking energy: -197.016 Base-Backbone interact. energy: -1.106 local terms energy: -228.250546 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -58.920 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: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -687.743288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.743288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.324422 (E_RNA) where: Base-Base interactions energy: -462.958 where: short stacking energy: -172.448 Base-Backbone interact. energy: -1.337 local terms energy: -224.029869 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -53.349 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -658.909120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.909120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.571103 (E_RNA) where: Base-Base interactions energy: -478.129 where: short stacking energy: -175.627 Base-Backbone interact. energy: -1.765 local terms energy: -179.677068 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -48.920 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: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -612.980314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.980314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.023971 (E_RNA) where: Base-Base interactions energy: -423.258 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.678 local terms energy: -194.088316 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -876.095366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.095366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.594834 (E_RNA) where: Base-Base interactions energy: -595.237 where: short stacking energy: -254.212 Base-Backbone interact. energy: -1.441 local terms energy: -279.917100 where: bonds (distance) C4'-P energy: -54.925 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -54.462 flat angles P-C4'-P energy: -40.964 tors. eta vs tors. theta energy: -79.958 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -871.680815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.680815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.043224 (E_RNA) where: Base-Base interactions energy: -604.729 where: short stacking energy: -254.951 Base-Backbone interact. energy: -1.041 local terms energy: -266.272954 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -54.543 flat angles P-C4'-P energy: -38.729 tors. eta vs tors. theta energy: -80.135 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: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -828.422750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.422750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.913750 (E_RNA) where: Base-Base interactions energy: -565.567 where: short stacking energy: -226.563 Base-Backbone interact. energy: -0.123 local terms energy: -263.222881 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -42.051 tors. eta vs tors. theta energy: -67.206 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: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -790.811030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.811030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.662845 (E_RNA) where: Base-Base interactions energy: -553.368 where: short stacking energy: -218.156 Base-Backbone interact. energy: -1.359 local terms energy: -236.936055 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -65.534 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -799.325990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.325990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.976026 (E_RNA) where: Base-Base interactions energy: -548.574 where: short stacking energy: -233.138 Base-Backbone interact. energy: -0.758 local terms energy: -251.644071 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -57.178 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -62.190 Dist. restrs. and SS energy: 1.650 (S_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: 432 Temperature: 1.150000 Total energy: -756.846759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.846759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.844915 (E_RNA) where: Base-Base interactions energy: -523.678 where: short stacking energy: -207.689 Base-Backbone interact. energy: -0.507 local terms energy: -233.659349 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -60.287 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -778.205025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.205025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.643852 (E_RNA) where: Base-Base interactions energy: -536.146 where: short stacking energy: -207.769 Base-Backbone interact. energy: -1.044 local terms energy: -241.453693 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -59.751 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -704.296281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.296281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.921972 (E_RNA) where: Base-Base interactions energy: -491.378 where: short stacking energy: -189.641 Base-Backbone interact. energy: 0.380 local terms energy: -213.923241 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -55.476 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: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -630.906785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.906785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.640753 (E_RNA) where: Base-Base interactions energy: -445.898 where: short stacking energy: -177.688 Base-Backbone interact. energy: 0.721 local terms energy: -192.463779 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 6.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -637.975107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.975107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.245531 (E_RNA) where: Base-Base interactions energy: -446.189 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.078 local terms energy: -191.978732 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -893.002980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.002980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.628543 (E_RNA) where: Base-Base interactions energy: -611.277 where: short stacking energy: -259.419 Base-Backbone interact. energy: -0.889 local terms energy: -281.462161 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -63.844 flat angles P-C4'-P energy: -38.489 tors. eta vs tors. theta energy: -76.698 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: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -859.771146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.771146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.494693 (E_RNA) where: Base-Base interactions energy: -591.153 where: short stacking energy: -252.120 Base-Backbone interact. energy: -0.330 local terms energy: -269.011898 where: bonds (distance) C4'-P energy: -52.935 bonds (distance) P-C4' energy: -51.273 flat angles C4'-P-C4' energy: -65.402 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -69.332 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -852.413894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.413894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.264011 (E_RNA) where: Base-Base interactions energy: -575.998 where: short stacking energy: -252.517 Base-Backbone interact. energy: -1.266 local terms energy: -275.999792 where: bonds (distance) C4'-P energy: -59.126 bonds (distance) P-C4' energy: -55.614 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -65.703 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -825.733352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.733352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.420101 (E_RNA) where: Base-Base interactions energy: -576.021 where: short stacking energy: -243.998 Base-Backbone interact. energy: -0.145 local terms energy: -251.254354 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -69.920 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: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -802.192416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.192416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.980864 (E_RNA) where: Base-Base interactions energy: -563.662 where: short stacking energy: -216.091 Base-Backbone interact. energy: -0.642 local terms energy: -238.676675 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -63.064 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -775.885232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.885232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.755262 (E_RNA) where: Base-Base interactions energy: -541.021 where: short stacking energy: -212.311 Base-Backbone interact. energy: 0.040 local terms energy: -235.773785 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -64.006 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: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -739.644549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.644549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.335507 (E_RNA) where: Base-Base interactions energy: -511.487 where: short stacking energy: -203.777 Base-Backbone interact. energy: -2.057 local terms energy: -226.791173 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -59.131 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -735.131215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.131215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.069209 (E_RNA) where: Base-Base interactions energy: -512.989 where: short stacking energy: -190.699 Base-Backbone interact. energy: -0.521 local terms energy: -222.558938 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -57.187 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -54.705 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: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -634.436508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.436508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.065517 (E_RNA) where: Base-Base interactions energy: -437.735 where: short stacking energy: -175.914 Base-Backbone interact. energy: -1.473 local terms energy: -200.858156 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -55.462 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -633.244858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.244858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.516544 (E_RNA) where: Base-Base interactions energy: -433.678 where: short stacking energy: -159.235 Base-Backbone interact. energy: 0.024 local terms energy: -201.862160 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -905.802573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.802573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.961228 (E_RNA) where: Base-Base interactions energy: -618.494 where: short stacking energy: -268.307 Base-Backbone interact. energy: -0.194 local terms energy: -289.272871 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -55.348 flat angles C4'-P-C4' energy: -65.778 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -80.958 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -861.418588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.418588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.078696 (E_RNA) where: Base-Base interactions energy: -600.507 where: short stacking energy: -251.962 Base-Backbone interact. energy: -0.328 local terms energy: -261.243210 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -50.810 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -40.072 tors. eta vs tors. theta energy: -69.945 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: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -835.913924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.913924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.434651 (E_RNA) where: Base-Base interactions energy: -578.549 where: short stacking energy: -237.124 Base-Backbone interact. energy: 0.041 local terms energy: -257.926731 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -55.777 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -68.349 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: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -821.896837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.896837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.130002 (E_RNA) where: Base-Base interactions energy: -567.028 where: short stacking energy: -227.855 Base-Backbone interact. energy: -0.351 local terms energy: -256.751853 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -57.014 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -66.761 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -806.505488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.505488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.954402 (E_RNA) where: Base-Base interactions energy: -570.582 where: short stacking energy: -235.912 Base-Backbone interact. energy: -0.985 local terms energy: -235.386574 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -66.543 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: 434 Temperature: 1.150000 Total energy: -784.444407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.444407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.250642 (E_RNA) where: Base-Base interactions energy: -542.628 where: short stacking energy: -211.244 Base-Backbone interact. energy: -0.829 local terms energy: -241.793476 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -60.878 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -742.040889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.040889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.111352 (E_RNA) where: Base-Base interactions energy: -499.926 where: short stacking energy: -207.994 Base-Backbone interact. energy: -0.792 local terms energy: -242.393098 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -59.720 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -738.586147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.586147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.341031 (E_RNA) where: Base-Base interactions energy: -485.613 where: short stacking energy: -202.288 Base-Backbone interact. energy: 0.082 local terms energy: -254.810771 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -57.750 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -62.083 Dist. restrs. and SS energy: 1.755 (S_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: 434 Temperature: 1.300000 Total energy: -640.632590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.632590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.236231 (E_RNA) where: Base-Base interactions energy: -442.548 where: short stacking energy: -182.271 Base-Backbone interact. energy: -1.430 local terms energy: -204.257409 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 7.604 (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: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -659.559153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.559153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.098635 (E_RNA) where: Base-Base interactions energy: -455.974 where: short stacking energy: -175.373 Base-Backbone interact. energy: 0.183 local terms energy: -205.307687 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -904.755514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.755514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.587998 (E_RNA) where: Base-Base interactions energy: -617.010 where: short stacking energy: -270.026 Base-Backbone interact. energy: 4.397 local terms energy: -292.975458 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -59.734 flat angles C4'-P-C4' energy: -65.776 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -83.618 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -869.988252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.988252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.547729 (E_RNA) where: Base-Base interactions energy: -596.384 where: short stacking energy: -247.735 Base-Backbone interact. energy: 0.245 local terms energy: -274.409374 where: bonds (distance) C4'-P energy: -51.738 bonds (distance) P-C4' energy: -56.969 flat angles C4'-P-C4' energy: -59.291 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -70.039 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -843.542130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.542130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.556723 (E_RNA) where: Base-Base interactions energy: -593.432 where: short stacking energy: -243.161 Base-Backbone interact. energy: -1.112 local terms energy: -250.012606 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -73.925 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -826.621456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.621456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.440608 (E_RNA) where: Base-Base interactions energy: -571.105 where: short stacking energy: -237.658 Base-Backbone interact. energy: 1.066 local terms energy: -257.401270 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -69.797 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -807.600995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.600995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.249683 (E_RNA) where: Base-Base interactions energy: -539.635 where: short stacking energy: -221.920 Base-Backbone interact. energy: -0.812 local terms energy: -267.802164 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -62.685 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -72.058 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -791.550376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.550376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.326829 (E_RNA) where: Base-Base interactions energy: -560.453 where: short stacking energy: -221.717 Base-Backbone interact. energy: -0.195 local terms energy: -231.679170 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -57.098 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -63.234 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -739.625149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.625149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.389255 (E_RNA) where: Base-Base interactions energy: -520.048 where: short stacking energy: -206.819 Base-Backbone interact. energy: 0.166 local terms energy: -220.507403 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -58.812 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -732.895363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.895363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.040280 (E_RNA) where: Base-Base interactions energy: -500.636 where: short stacking energy: -215.463 Base-Backbone interact. energy: -0.026 local terms energy: -233.377981 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -61.162 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: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -647.033482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.033482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.790050 (E_RNA) where: Base-Base interactions energy: -453.877 where: short stacking energy: -186.716 Base-Backbone interact. energy: 4.087 local terms energy: -202.999678 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -612.545792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.545792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.174161 (E_RNA) where: Base-Base interactions energy: -437.168 where: short stacking energy: -164.344 Base-Backbone interact. energy: 0.030 local terms energy: -178.036656 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -39.344 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: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -884.095126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.095126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.938054 (E_RNA) where: Base-Base interactions energy: -622.539 where: short stacking energy: -251.539 Base-Backbone interact. energy: -1.557 local terms energy: -260.841446 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -55.593 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -76.514 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: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -868.103879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.103879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.703846 (E_RNA) where: Base-Base interactions energy: -605.576 where: short stacking energy: -254.469 Base-Backbone interact. energy: -1.080 local terms energy: -262.047636 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -52.987 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -74.839 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -829.136658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.136658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.653727 (E_RNA) where: Base-Base interactions energy: -572.645 where: short stacking energy: -236.191 Base-Backbone interact. energy: -1.111 local terms energy: -257.897797 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -67.185 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: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -804.536972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.536972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.937038 (E_RNA) where: Base-Base interactions energy: -545.438 where: short stacking energy: -210.742 Base-Backbone interact. energy: -0.820 local terms energy: -258.678580 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -51.400 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -40.561 tors. eta vs tors. theta energy: -67.502 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -805.081925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.081925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.755719 (E_RNA) where: Base-Base interactions energy: -558.001 where: short stacking energy: -225.058 Base-Backbone interact. energy: -0.455 local terms energy: -247.299561 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -65.432 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -792.276110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.276110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.673330 (E_RNA) where: Base-Base interactions energy: -528.743 where: short stacking energy: -223.612 Base-Backbone interact. energy: -0.117 local terms energy: -264.813880 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -68.966 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: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -729.853415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.853415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.797246 (E_RNA) where: Base-Base interactions energy: -511.398 where: short stacking energy: -191.208 Base-Backbone interact. energy: -3.158 local terms energy: -216.241321 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -51.763 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: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -735.623200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.623200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.896515 (E_RNA) where: Base-Base interactions energy: -512.691 where: short stacking energy: -199.262 Base-Backbone interact. energy: -0.326 local terms energy: -222.879262 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -53.198 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -638.047070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.047070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.718386 (E_RNA) where: Base-Base interactions energy: -449.017 where: short stacking energy: -181.164 Base-Backbone interact. energy: -0.770 local terms energy: -189.930589 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -611.904408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.904408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.212036 (E_RNA) where: Base-Base interactions energy: -418.862 where: short stacking energy: -154.951 Base-Backbone interact. energy: 0.605 local terms energy: -195.955725 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -886.285186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.285186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.118367 (E_RNA) where: Base-Base interactions energy: -612.423 where: short stacking energy: -256.027 Base-Backbone interact. energy: -0.788 local terms energy: -273.906962 where: bonds (distance) C4'-P energy: -58.333 bonds (distance) P-C4' energy: -53.427 flat angles C4'-P-C4' energy: -57.854 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -70.143 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: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -857.542956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.542956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.487894 (E_RNA) where: Base-Base interactions energy: -597.624 where: short stacking energy: -257.873 Base-Backbone interact. energy: -0.887 local terms energy: -260.977035 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -76.747 Dist. restrs. and SS energy: 1.945 (S_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: 437 Temperature: 1.000000 Total energy: -837.243659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.243659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.084439 (E_RNA) where: Base-Base interactions energy: -585.258 where: short stacking energy: -241.870 Base-Backbone interact. energy: 0.380 local terms energy: -253.206401 where: bonds (distance) C4'-P energy: -52.349 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -53.943 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -66.705 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: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -826.082343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.082343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.261526 (E_RNA) where: Base-Base interactions energy: -588.695 where: short stacking energy: -243.370 Base-Backbone interact. energy: 1.656 local terms energy: -240.223111 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -43.341 tors. eta vs tors. theta energy: -67.435 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -810.114083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.114083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.514139 (E_RNA) where: Base-Base interactions energy: -561.823 where: short stacking energy: -227.934 Base-Backbone interact. energy: -0.454 local terms energy: -248.237690 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -63.859 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -797.612766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.612766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.899239 (E_RNA) where: Base-Base interactions energy: -556.129 where: short stacking energy: -231.301 Base-Backbone interact. energy: 2.183 local terms energy: -244.953615 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -69.142 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -730.331051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.331051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.784789 (E_RNA) where: Base-Base interactions energy: -510.557 where: short stacking energy: -198.564 Base-Backbone interact. energy: 0.921 local terms energy: -221.149061 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -52.114 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: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -664.431704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.431704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.042172 (E_RNA) where: Base-Base interactions energy: -467.216 where: short stacking energy: -183.708 Base-Backbone interact. energy: -0.410 local terms energy: -201.415929 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -690.132729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.132729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.547182 (E_RNA) where: Base-Base interactions energy: -484.267 where: short stacking energy: -194.394 Base-Backbone interact. energy: 0.081 local terms energy: -208.360444 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -55.261 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -657.968855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.968855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.893205 (E_RNA) where: Base-Base interactions energy: -463.600 where: short stacking energy: -173.390 Base-Backbone interact. energy: 1.028 local terms energy: -196.320795 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -47.393 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: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -884.192187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.192187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.156819 (E_RNA) where: Base-Base interactions energy: -607.471 where: short stacking energy: -255.680 Base-Backbone interact. energy: -1.102 local terms energy: -276.583103 where: bonds (distance) C4'-P energy: -57.378 bonds (distance) P-C4' energy: -58.530 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -71.682 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -864.623690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.623690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.173973 (E_RNA) where: Base-Base interactions energy: -593.085 where: short stacking energy: -256.658 Base-Backbone interact. energy: -0.578 local terms energy: -271.510763 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -59.215 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -82.271 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: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -853.365808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.365808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.347165 (E_RNA) where: Base-Base interactions energy: -583.260 where: short stacking energy: -251.286 Base-Backbone interact. energy: -0.275 local terms energy: -270.811943 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -56.175 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -76.909 Dist. restrs. and SS energy: 0.981 (S_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: 438 Temperature: 1.050000 Total energy: -826.968050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.968050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.148478 (E_RNA) where: Base-Base interactions energy: -567.480 where: short stacking energy: -231.936 Base-Backbone interact. energy: -0.916 local terms energy: -259.752598 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -45.398 tors. eta vs tors. theta energy: -66.486 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: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -777.173100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.173100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.573521 (E_RNA) where: Base-Base interactions energy: -544.063 where: short stacking energy: -220.080 Base-Backbone interact. energy: 0.003 local terms energy: -233.513901 where: bonds (distance) C4'-P energy: -52.069 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -59.970 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -782.102719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.102719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.920576 (E_RNA) where: Base-Base interactions energy: -538.559 where: short stacking energy: -215.016 Base-Backbone interact. energy: -0.324 local terms energy: -244.037027 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -61.687 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -743.096153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.096153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.667700 (E_RNA) where: Base-Base interactions energy: -511.808 where: short stacking energy: -203.340 Base-Backbone interact. energy: -0.534 local terms energy: -231.326265 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -52.800 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -60.436 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: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -672.474474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.474474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.949092 (E_RNA) where: Base-Base interactions energy: -475.559 where: short stacking energy: -196.444 Base-Backbone interact. energy: 1.960 local terms energy: -202.468495 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -52.828 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -664.988383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.988383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.780458 (E_RNA) where: Base-Base interactions energy: -460.594 where: short stacking energy: -178.742 Base-Backbone interact. energy: 0.046 local terms energy: -208.232964 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -694.987692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.987692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.564432 (E_RNA) where: Base-Base interactions energy: -490.643 where: short stacking energy: -194.483 Base-Backbone interact. energy: -0.658 local terms energy: -204.263455 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -53.661 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -879.177543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.177543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.008183 (E_RNA) where: Base-Base interactions energy: -610.550 where: short stacking energy: -263.625 Base-Backbone interact. energy: -0.780 local terms energy: -268.677947 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -72.178 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: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -858.279949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.279949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.841216 (E_RNA) where: Base-Base interactions energy: -579.199 where: short stacking energy: -252.510 Base-Backbone interact. energy: 0.154 local terms energy: -279.796360 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -43.177 tors. eta vs tors. theta energy: -79.715 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: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -859.684408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.684408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.454465 (E_RNA) where: Base-Base interactions energy: -590.991 where: short stacking energy: -255.535 Base-Backbone interact. energy: -0.248 local terms energy: -270.215593 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -59.118 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -70.339 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -793.115476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.115476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.738787 (E_RNA) where: Base-Base interactions energy: -553.525 where: short stacking energy: -216.418 Base-Backbone interact. energy: -0.082 local terms energy: -240.131472 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -56.342 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: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -806.552864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.552864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.206881 (E_RNA) where: Base-Base interactions energy: -567.142 where: short stacking energy: -236.920 Base-Backbone interact. energy: 0.472 local terms energy: -240.536743 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -65.181 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -761.854493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.854493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.089423 (E_RNA) where: Base-Base interactions energy: -520.468 where: short stacking energy: -210.792 Base-Backbone interact. energy: 1.669 local terms energy: -245.290738 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -53.201 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -67.526 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -750.477479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.477479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.037245 (E_RNA) where: Base-Base interactions energy: -513.712 where: short stacking energy: -197.438 Base-Backbone interact. energy: -1.204 local terms energy: -236.121147 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -56.827 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: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -685.910101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.910101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.089530 (E_RNA) where: Base-Base interactions energy: -467.044 where: short stacking energy: -188.192 Base-Backbone interact. energy: -1.699 local terms energy: -220.346653 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -54.633 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -656.871649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.871649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.040463 (E_RNA) where: Base-Base interactions energy: -440.106 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.894 local terms energy: -218.041047 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -695.934202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.934202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.758467 (E_RNA) where: Base-Base interactions energy: -482.461 where: short stacking energy: -185.841 Base-Backbone interact. energy: 0.787 local terms energy: -215.085353 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -59.951 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -903.784937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.784937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.835484 (E_RNA) where: Base-Base interactions energy: -610.877 where: short stacking energy: -274.668 Base-Backbone interact. energy: 2.463 local terms energy: -296.421164 where: bonds (distance) C4'-P energy: -58.121 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -81.569 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -845.877168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.877168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.299693 (E_RNA) where: Base-Base interactions energy: -572.097 where: short stacking energy: -240.068 Base-Backbone interact. energy: -0.272 local terms energy: -273.930253 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -61.466 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -69.406 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -840.327547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.327547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.008805 (E_RNA) where: Base-Base interactions energy: -583.074 where: short stacking energy: -247.589 Base-Backbone interact. energy: -1.450 local terms energy: -256.484772 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -71.382 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: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -809.134728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.134728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.827100 (E_RNA) where: Base-Base interactions energy: -560.693 where: short stacking energy: -221.117 Base-Backbone interact. energy: -1.236 local terms energy: -247.898468 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -63.418 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: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -794.969506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.969506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.843386 (E_RNA) where: Base-Base interactions energy: -555.341 where: short stacking energy: -234.023 Base-Backbone interact. energy: -0.431 local terms energy: -240.071324 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -75.767 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -741.192734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.192734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.186587 (E_RNA) where: Base-Base interactions energy: -522.961 where: short stacking energy: -213.989 Base-Backbone interact. energy: 0.369 local terms energy: -219.594867 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -57.154 Dist. restrs. and SS energy: 0.994 (S_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: 440 Temperature: 1.200000 Total energy: -758.035578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.035578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.142106 (E_RNA) where: Base-Base interactions energy: -527.753 where: short stacking energy: -220.397 Base-Backbone interact. energy: -1.547 local terms energy: -229.841925 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -68.146 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -683.054617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.054617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.362653 (E_RNA) where: Base-Base interactions energy: -480.156 where: short stacking energy: -196.898 Base-Backbone interact. energy: -0.584 local terms energy: -204.622731 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 2.308 (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: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -704.407343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.407343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.935781 (E_RNA) where: Base-Base interactions energy: -497.835 where: short stacking energy: -199.033 Base-Backbone interact. energy: -0.250 local terms energy: -206.850688 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -56.810 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -658.758160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.758160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.081095 (E_RNA) where: Base-Base interactions energy: -455.334 where: short stacking energy: -181.544 Base-Backbone interact. energy: -1.503 local terms energy: -206.243823 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -885.412246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.412246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.834452 (E_RNA) where: Base-Base interactions energy: -596.291 where: short stacking energy: -257.510 Base-Backbone interact. energy: -0.106 local terms energy: -289.437816 where: bonds (distance) C4'-P energy: -53.758 bonds (distance) P-C4' energy: -52.039 flat angles C4'-P-C4' energy: -62.858 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -83.711 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -850.888682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.888682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.208933 (E_RNA) where: Base-Base interactions energy: -590.377 where: short stacking energy: -241.292 Base-Backbone interact. energy: -1.541 local terms energy: -261.291168 where: bonds (distance) C4'-P energy: -55.148 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -67.501 Dist. restrs. and SS energy: 2.320 (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: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -846.353978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.353978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.806639 (E_RNA) where: Base-Base interactions energy: -583.156 where: short stacking energy: -246.876 Base-Backbone interact. energy: -1.336 local terms energy: -262.314001 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -53.292 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -78.216 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -817.742490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.742490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.715310 (E_RNA) where: Base-Base interactions energy: -577.554 where: short stacking energy: -227.999 Base-Backbone interact. energy: 0.434 local terms energy: -241.595039 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -64.079 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -788.437005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.437005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.317535 (E_RNA) where: Base-Base interactions energy: -560.139 where: short stacking energy: -217.645 Base-Backbone interact. energy: -0.494 local terms energy: -229.684057 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -58.739 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -777.730433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.730433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.356061 (E_RNA) where: Base-Base interactions energy: -525.188 where: short stacking energy: -216.013 Base-Backbone interact. energy: 0.630 local terms energy: -253.798094 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -50.724 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -68.419 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: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -748.446743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.446743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.613407 (E_RNA) where: Base-Base interactions energy: -518.019 where: short stacking energy: -212.567 Base-Backbone interact. energy: -0.231 local terms energy: -232.363519 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -59.052 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -712.969118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.969118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.144045 (E_RNA) where: Base-Base interactions energy: -500.560 where: short stacking energy: -180.056 Base-Backbone interact. energy: -0.540 local terms energy: -213.044396 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -56.642 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -664.434388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.434388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.840168 (E_RNA) where: Base-Base interactions energy: -458.558 where: short stacking energy: -175.042 Base-Backbone interact. energy: -1.537 local terms energy: -210.745373 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 6.406 (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: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -635.986682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.986682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.994539 (E_RNA) where: Base-Base interactions energy: -444.751 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.452 local terms energy: -192.790750 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -38.328 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: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -891.896451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.896451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.106959 (E_RNA) where: Base-Base interactions energy: -602.647 where: short stacking energy: -246.818 Base-Backbone interact. energy: 2.061 local terms energy: -291.520966 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -62.315 flat angles P-C4'-P energy: -46.051 tors. eta vs tors. theta energy: -80.726 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: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -853.609634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.609634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.883948 (E_RNA) where: Base-Base interactions energy: -590.562 where: short stacking energy: -247.072 Base-Backbone interact. energy: 1.155 local terms energy: -264.476680 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -55.994 flat angles P-C4'-P energy: -40.984 tors. eta vs tors. theta energy: -72.209 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: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -850.619466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.619466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.305418 (E_RNA) where: Base-Base interactions energy: -576.629 where: short stacking energy: -241.027 Base-Backbone interact. energy: 1.171 local terms energy: -275.847279 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -58.084 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -76.896 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: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -835.374631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.374631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.002220 (E_RNA) where: Base-Base interactions energy: -575.890 where: short stacking energy: -216.141 Base-Backbone interact. energy: -0.635 local terms energy: -259.477695 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -65.711 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: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -785.705220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.705220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.577561 (E_RNA) where: Base-Base interactions energy: -539.104 where: short stacking energy: -219.130 Base-Backbone interact. energy: -2.150 local terms energy: -245.323990 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -63.536 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -771.830128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.830128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.968066 (E_RNA) where: Base-Base interactions energy: -539.822 where: short stacking energy: -220.922 Base-Backbone interact. energy: -0.374 local terms energy: -233.772122 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -52.498 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -60.515 Dist. restrs. and SS energy: 2.138 (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: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -736.136100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.136100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.913352 (E_RNA) where: Base-Base interactions energy: -512.524 where: short stacking energy: -206.620 Base-Backbone interact. energy: -0.113 local terms energy: -224.275557 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -57.093 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -751.901498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.901498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.614603 (E_RNA) where: Base-Base interactions energy: -534.744 where: short stacking energy: -210.623 Base-Backbone interact. energy: 2.150 local terms energy: -220.019986 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -64.107 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -660.213329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.213329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.462097 (E_RNA) where: Base-Base interactions energy: -451.403 where: short stacking energy: -176.536 Base-Backbone interact. energy: 0.577 local terms energy: -214.635955 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -652.492094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.492094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.472907 (E_RNA) where: Base-Base interactions energy: -481.829 where: short stacking energy: -178.532 Base-Backbone interact. energy: 3.993 local terms energy: -176.636789 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -36.985 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: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -893.751198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.751198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.375831 (E_RNA) where: Base-Base interactions energy: -603.152 where: short stacking energy: -266.180 Base-Backbone interact. energy: 1.030 local terms energy: -292.254442 where: bonds (distance) C4'-P energy: -61.006 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -44.962 tors. eta vs tors. theta energy: -82.613 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: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -865.892407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.892407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.612330 (E_RNA) where: Base-Base interactions energy: -598.317 where: short stacking energy: -254.697 Base-Backbone interact. energy: -0.075 local terms energy: -269.220576 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -56.549 flat angles C4'-P-C4' energy: -55.888 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -80.863 Dist. restrs. and SS energy: 1.720 (S_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: 443 Temperature: 1.000000 Total energy: -848.790063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.790063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.535668 (E_RNA) where: Base-Base interactions energy: -576.564 where: short stacking energy: -239.102 Base-Backbone interact. energy: -0.258 local terms energy: -272.713847 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -71.908 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -822.256152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.256152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.717138 (E_RNA) where: Base-Base interactions energy: -571.273 where: short stacking energy: -239.594 Base-Backbone interact. energy: -0.234 local terms energy: -251.209581 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -58.737 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -70.582 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -783.898400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.898400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.672144 (E_RNA) where: Base-Base interactions energy: -549.002 where: short stacking energy: -227.293 Base-Backbone interact. energy: -0.456 local terms energy: -235.214568 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -59.305 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: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -784.370281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.370281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.340043 (E_RNA) where: Base-Base interactions energy: -550.468 where: short stacking energy: -218.966 Base-Backbone interact. energy: -0.206 local terms energy: -235.666685 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -55.514 flat angles P-C4'-P energy: -39.640 tors. eta vs tors. theta energy: -63.253 Dist. restrs. and SS energy: 1.970 (S_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: 443 Temperature: 1.200000 Total energy: -717.567314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.567314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.281647 (E_RNA) where: Base-Base interactions energy: -493.682 where: short stacking energy: -192.365 Base-Backbone interact. energy: 0.381 local terms energy: -227.980090 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -61.895 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -761.033672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.033672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.148075 (E_RNA) where: Base-Base interactions energy: -517.707 where: short stacking energy: -204.753 Base-Backbone interact. energy: -0.697 local terms energy: -243.743216 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -59.207 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -64.398 Dist. restrs. and SS energy: 1.114 (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: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -653.379186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.379186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.197231 (E_RNA) where: Base-Base interactions energy: -448.587 where: short stacking energy: -170.020 Base-Backbone interact. energy: -0.040 local terms energy: -211.570380 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -57.710 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -640.152536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.152536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.903799 (E_RNA) where: Base-Base interactions energy: -459.498 where: short stacking energy: -185.104 Base-Backbone interact. energy: 2.157 local terms energy: -189.563286 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 6.751 (S_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: 444 Temperature: 0.900000 Total energy: -898.804425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.804425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.224861 (E_RNA) where: Base-Base interactions energy: -615.632 where: short stacking energy: -258.882 Base-Backbone interact. energy: -1.403 local terms energy: -282.189882 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -76.200 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -866.215613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.215613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.539508 (E_RNA) where: Base-Base interactions energy: -595.459 where: short stacking energy: -254.296 Base-Backbone interact. energy: -1.073 local terms energy: -271.007661 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -55.581 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -76.067 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -856.015447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.015447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.644808 (E_RNA) where: Base-Base interactions energy: -587.008 where: short stacking energy: -249.878 Base-Backbone interact. energy: -0.734 local terms energy: -268.902694 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -54.506 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -42.427 tors. eta vs tors. theta energy: -77.943 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: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -820.184821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.184821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.855405 (E_RNA) where: Base-Base interactions energy: -567.402 where: short stacking energy: -235.956 Base-Backbone interact. energy: -0.341 local terms energy: -253.112365 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -73.764 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: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -780.763377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.763377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.778226 (E_RNA) where: Base-Base interactions energy: -542.794 where: short stacking energy: -217.473 Base-Backbone interact. energy: -0.534 local terms energy: -238.450951 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -55.281 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -59.168 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -785.831390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.831390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.173014 (E_RNA) where: Base-Base interactions energy: -555.671 where: short stacking energy: -222.832 Base-Backbone interact. energy: -0.563 local terms energy: -229.938807 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -54.779 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -66.708 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: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -787.012065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.012065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.367203 (E_RNA) where: Base-Base interactions energy: -532.611 where: short stacking energy: -227.667 Base-Backbone interact. energy: -0.841 local terms energy: -254.914607 where: bonds (distance) C4'-P energy: -50.516 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -63.220 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -709.811680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.811680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.550440 (E_RNA) where: Base-Base interactions energy: -496.140 where: short stacking energy: -191.869 Base-Backbone interact. energy: -0.068 local terms energy: -214.342633 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -55.933 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -655.332010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.332010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.950867 (E_RNA) where: Base-Base interactions energy: -449.150 where: short stacking energy: -173.579 Base-Backbone interact. energy: -0.393 local terms energy: -210.407676 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -639.642619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.642619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.020343 (E_RNA) where: Base-Base interactions energy: -449.603 where: short stacking energy: -180.980 Base-Backbone interact. energy: 0.550 local terms energy: -194.966900 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -887.652799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.652799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.322432 (E_RNA) where: Base-Base interactions energy: -605.802 where: short stacking energy: -256.462 Base-Backbone interact. energy: -0.334 local terms energy: -282.186836 where: bonds (distance) C4'-P energy: -52.442 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -61.316 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -74.475 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: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -886.003447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.003447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.358460 (E_RNA) where: Base-Base interactions energy: -604.146 where: short stacking energy: -254.873 Base-Backbone interact. energy: -0.666 local terms energy: -281.546234 where: bonds (distance) C4'-P energy: -52.593 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -56.150 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -78.437 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -841.318095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.318095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.890265 (E_RNA) where: Base-Base interactions energy: -579.581 where: short stacking energy: -241.145 Base-Backbone interact. energy: -0.436 local terms energy: -262.873504 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -55.634 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -78.745 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -832.924169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.924169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.451805 (E_RNA) where: Base-Base interactions energy: -556.084 where: short stacking energy: -230.944 Base-Backbone interact. energy: 0.179 local terms energy: -277.546359 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -55.164 flat angles C4'-P-C4' energy: -58.628 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -71.889 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: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -802.833161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.833161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.814740 (E_RNA) where: Base-Base interactions energy: -550.751 where: short stacking energy: -219.524 Base-Backbone interact. energy: -0.603 local terms energy: -253.460655 where: bonds (distance) C4'-P energy: -58.451 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -57.576 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -812.922209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.922209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.332610 (E_RNA) where: Base-Base interactions energy: -563.643 where: short stacking energy: -233.356 Base-Backbone interact. energy: 0.051 local terms energy: -249.741087 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -70.209 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: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -759.053830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.053830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.913402 (E_RNA) where: Base-Base interactions energy: -513.702 where: short stacking energy: -210.264 Base-Backbone interact. energy: 1.316 local terms energy: -248.527239 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -56.059 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -62.435 Dist. restrs. and SS energy: 1.860 (S_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: 445 Temperature: 1.250000 Total energy: -664.752501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.752501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.779260 (E_RNA) where: Base-Base interactions energy: -466.167 where: short stacking energy: -180.049 Base-Backbone interact. energy: -1.226 local terms energy: -205.386138 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -56.245 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -43.842 Dist. restrs. and SS energy: 8.027 (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: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -725.564462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.564462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.395818 (E_RNA) where: Base-Base interactions energy: -497.930 where: short stacking energy: -190.771 Base-Backbone interact. energy: -0.113 local terms energy: -229.352798 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -63.557 Dist. restrs. and SS energy: 1.831 (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: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -628.483058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.483058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.962531 (E_RNA) where: Base-Base interactions energy: -434.306 where: short stacking energy: -164.876 Base-Backbone interact. energy: 0.369 local terms energy: -196.025517 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -882.782292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.782292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.562075 (E_RNA) where: Base-Base interactions energy: -600.226 where: short stacking energy: -258.211 Base-Backbone interact. energy: -0.533 local terms energy: -282.803484 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -57.415 flat angles C4'-P-C4' energy: -60.235 flat angles P-C4'-P energy: -44.201 tors. eta vs tors. theta energy: -74.184 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -855.910776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.910776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.633797 (E_RNA) where: Base-Base interactions energy: -580.799 where: short stacking energy: -249.597 Base-Backbone interact. energy: -0.236 local terms energy: -275.598843 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -64.830 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -80.316 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: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -851.889514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.889514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.267271 (E_RNA) where: Base-Base interactions energy: -587.008 where: short stacking energy: -241.138 Base-Backbone interact. energy: 0.837 local terms energy: -266.096686 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -60.911 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -70.377 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: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -826.760057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.760057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.072521 (E_RNA) where: Base-Base interactions energy: -559.846 where: short stacking energy: -227.348 Base-Backbone interact. energy: -0.553 local terms energy: -266.673433 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -50.724 flat angles C4'-P-C4' energy: -59.452 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -68.664 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -810.902031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.902031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.755491 (E_RNA) where: Base-Base interactions energy: -558.413 where: short stacking energy: -235.728 Base-Backbone interact. energy: -0.542 local terms energy: -253.800048 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -64.518 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -774.897608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.897608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.070572 (E_RNA) where: Base-Base interactions energy: -544.529 where: short stacking energy: -227.857 Base-Backbone interact. energy: -1.326 local terms energy: -230.215229 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -61.424 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -758.359580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.359580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.403767 (E_RNA) where: Base-Base interactions energy: -532.249 where: short stacking energy: -213.997 Base-Backbone interact. energy: -0.600 local terms energy: -228.555038 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -62.716 Dist. restrs. and SS energy: 3.044 (S_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: 446 Temperature: 1.250000 Total energy: -696.120203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.120203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.314708 (E_RNA) where: Base-Base interactions energy: -482.433 where: short stacking energy: -196.061 Base-Backbone interact. energy: 0.284 local terms energy: -216.165543 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -721.894151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.894151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.273862 (E_RNA) where: Base-Base interactions energy: -496.999 where: short stacking energy: -200.787 Base-Backbone interact. energy: -0.494 local terms energy: -225.781769 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -51.890 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -55.817 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: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -631.186389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.186389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.680620 (E_RNA) where: Base-Base interactions energy: -443.070 where: short stacking energy: -174.937 Base-Backbone interact. energy: 0.168 local terms energy: -189.778246 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 1.494 (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: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -891.732425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.732425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.071049 (E_RNA) where: Base-Base interactions energy: -611.387 where: short stacking energy: -270.021 Base-Backbone interact. energy: -0.214 local terms energy: -281.470334 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -60.701 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -81.238 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -885.136418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.136418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.241089 (E_RNA) where: Base-Base interactions energy: -603.412 where: short stacking energy: -271.758 Base-Backbone interact. energy: -0.492 local terms energy: -283.336978 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -64.277 flat angles P-C4'-P energy: -43.746 tors. eta vs tors. theta energy: -80.452 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -856.415415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.415415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.475464 (E_RNA) where: Base-Base interactions energy: -578.093 where: short stacking energy: -247.046 Base-Backbone interact. energy: -0.602 local terms energy: -278.779964 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -57.762 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -79.340 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -821.695856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.695856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.509601 (E_RNA) where: Base-Base interactions energy: -563.503 where: short stacking energy: -247.370 Base-Backbone interact. energy: -0.158 local terms energy: -258.849403 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -71.154 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -796.349094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.349094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.786551 (E_RNA) where: Base-Base interactions energy: -563.590 where: short stacking energy: -219.137 Base-Backbone interact. energy: -0.486 local terms energy: -232.710613 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -38.348 tors. eta vs tors. theta energy: -62.960 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -794.486184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.486184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.352882 (E_RNA) where: Base-Base interactions energy: -545.359 where: short stacking energy: -221.085 Base-Backbone interact. energy: 0.238 local terms energy: -251.232291 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -57.111 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -71.581 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -748.317513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.317513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.696182 (E_RNA) where: Base-Base interactions energy: -523.229 where: short stacking energy: -210.878 Base-Backbone interact. energy: 2.664 local terms energy: -229.131180 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -60.729 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: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -746.131083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.131083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.456508 (E_RNA) where: Base-Base interactions energy: -512.012 where: short stacking energy: -201.911 Base-Backbone interact. energy: -0.417 local terms energy: -235.027205 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -68.162 Dist. restrs. and SS energy: 1.325 (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: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -660.990951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.990951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.057522 (E_RNA) where: Base-Base interactions energy: -453.486 where: short stacking energy: -173.678 Base-Backbone interact. energy: 0.064 local terms energy: -214.635342 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -641.237370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.237370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.531685 (E_RNA) where: Base-Base interactions energy: -441.292 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.109 local terms energy: -212.130896 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 12.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -898.753506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.753506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.131881 (E_RNA) where: Base-Base interactions energy: -613.357 where: short stacking energy: -275.668 Base-Backbone interact. energy: -0.494 local terms energy: -286.281552 where: bonds (distance) C4'-P energy: -52.627 bonds (distance) P-C4' energy: -54.681 flat angles C4'-P-C4' energy: -55.831 flat angles P-C4'-P energy: -45.484 tors. eta vs tors. theta energy: -77.658 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: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -874.369929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.369929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.410117 (E_RNA) where: Base-Base interactions energy: -599.558 where: short stacking energy: -260.650 Base-Backbone interact. energy: -0.783 local terms energy: -275.069446 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -52.548 flat angles C4'-P-C4' energy: -59.333 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -79.950 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: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -857.617433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.617433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.045221 (E_RNA) where: Base-Base interactions energy: -583.543 where: short stacking energy: -252.964 Base-Backbone interact. energy: -0.247 local terms energy: -275.254524 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -54.825 flat angles C4'-P-C4' energy: -57.853 flat angles P-C4'-P energy: -40.922 tors. eta vs tors. theta energy: -70.287 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -840.975634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.975634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.683590 (E_RNA) where: Base-Base interactions energy: -583.085 where: short stacking energy: -246.364 Base-Backbone interact. energy: 0.264 local terms energy: -258.862725 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -75.312 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -800.051892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.051892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.230949 (E_RNA) where: Base-Base interactions energy: -544.988 where: short stacking energy: -218.963 Base-Backbone interact. energy: -1.586 local terms energy: -255.657005 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -61.911 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -65.299 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -794.360019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.360019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.366239 (E_RNA) where: Base-Base interactions energy: -545.214 where: short stacking energy: -230.968 Base-Backbone interact. energy: 1.743 local terms energy: -251.895724 where: bonds (distance) C4'-P energy: -51.221 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -68.004 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -756.152440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.152440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.718076 (E_RNA) where: Base-Base interactions energy: -532.428 where: short stacking energy: -216.104 Base-Backbone interact. energy: -1.309 local terms energy: -222.980970 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -67.786 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -728.715542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.715542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.186246 (E_RNA) where: Base-Base interactions energy: -499.803 where: short stacking energy: -207.834 Base-Backbone interact. energy: -0.856 local terms energy: -229.526441 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -59.066 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -663.707595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.707595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.637305 (E_RNA) where: Base-Base interactions energy: -462.097 where: short stacking energy: -188.828 Base-Backbone interact. energy: -0.342 local terms energy: -204.198067 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -45.199 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: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -616.510615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.510615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.749299 (E_RNA) where: Base-Base interactions energy: -436.262 where: short stacking energy: -173.359 Base-Backbone interact. energy: 3.085 local terms energy: -190.571744 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 7.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -937.201904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.201904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.914811 (E_RNA) where: Base-Base interactions energy: -639.067 where: short stacking energy: -274.765 Base-Backbone interact. energy: -1.467 local terms energy: -298.380098 where: bonds (distance) C4'-P energy: -52.993 bonds (distance) P-C4' energy: -58.501 flat angles C4'-P-C4' energy: -65.328 flat angles P-C4'-P energy: -42.001 tors. eta vs tors. theta energy: -79.557 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -871.456423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.456423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.023757 (E_RNA) where: Base-Base interactions energy: -589.067 where: short stacking energy: -252.855 Base-Backbone interact. energy: 0.419 local terms energy: -283.375498 where: bonds (distance) C4'-P energy: -54.058 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -58.373 flat angles P-C4'-P energy: -40.633 tors. eta vs tors. theta energy: -79.814 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: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -862.889262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.889262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.397363 (E_RNA) where: Base-Base interactions energy: -599.752 where: short stacking energy: -264.573 Base-Backbone interact. energy: -0.414 local terms energy: -265.231205 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -54.967 flat angles P-C4'-P energy: -43.708 tors. eta vs tors. theta energy: -78.343 Dist. restrs. and SS energy: 2.508 (S_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: 449 Temperature: 1.050000 Total energy: -825.577219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.577219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.340531 (E_RNA) where: Base-Base interactions energy: -575.439 where: short stacking energy: -236.800 Base-Backbone interact. energy: -0.814 local terms energy: -250.086959 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -62.998 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -805.182299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.182299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.070003 (E_RNA) where: Base-Base interactions energy: -554.883 where: short stacking energy: -229.583 Base-Backbone interact. energy: -0.787 local terms energy: -250.400039 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -67.901 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -775.247746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.247746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.735924 (E_RNA) where: Base-Base interactions energy: -541.947 where: short stacking energy: -220.911 Base-Backbone interact. energy: -0.710 local terms energy: -235.079350 where: bonds (distance) C4'-P energy: -52.875 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -55.142 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -765.385315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.385315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.376140 (E_RNA) where: Base-Base interactions energy: -545.541 where: short stacking energy: -217.329 Base-Backbone interact. energy: -0.155 local terms energy: -220.680200 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -59.983 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -725.083122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.083122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.924092 (E_RNA) where: Base-Base interactions energy: -515.908 where: short stacking energy: -220.963 Base-Backbone interact. energy: -0.625 local terms energy: -211.390845 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -655.753623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.753623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.100544 (E_RNA) where: Base-Base interactions energy: -463.269 where: short stacking energy: -172.514 Base-Backbone interact. energy: 0.600 local terms energy: -197.431421 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -53.391 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -614.931553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.931553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.296130 (E_RNA) where: Base-Base interactions energy: -425.221 where: short stacking energy: -163.397 Base-Backbone interact. energy: -1.351 local terms energy: -191.723905 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -913.366448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.366448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.696039 (E_RNA) where: Base-Base interactions energy: -631.124 where: short stacking energy: -279.224 Base-Backbone interact. energy: -0.245 local terms energy: -283.327552 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -53.549 flat angles C4'-P-C4' energy: -64.074 flat angles P-C4'-P energy: -41.815 tors. eta vs tors. theta energy: -82.323 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -868.905453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.905453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.878721 (E_RNA) where: Base-Base interactions energy: -597.446 where: short stacking energy: -243.875 Base-Backbone interact. energy: -0.526 local terms energy: -271.907096 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -57.031 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -76.603 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -847.924707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.924707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.404615 (E_RNA) where: Base-Base interactions energy: -589.800 where: short stacking energy: -243.167 Base-Backbone interact. energy: -1.162 local terms energy: -257.443177 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -61.239 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -73.619 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -813.153654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.153654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.128540 (E_RNA) where: Base-Base interactions energy: -563.491 where: short stacking energy: -235.986 Base-Backbone interact. energy: 0.175 local terms energy: -250.812655 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -65.230 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -794.531748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.531748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.071987 (E_RNA) where: Base-Base interactions energy: -571.342 where: short stacking energy: -230.815 Base-Backbone interact. energy: -0.401 local terms energy: -223.328878 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -66.697 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -774.683323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.683323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.750961 (E_RNA) where: Base-Base interactions energy: -545.596 where: short stacking energy: -218.118 Base-Backbone interact. energy: -1.538 local terms energy: -229.616543 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -61.275 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: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -755.461390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.461390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.200261 (E_RNA) where: Base-Base interactions energy: -520.806 where: short stacking energy: -207.061 Base-Backbone interact. energy: -0.252 local terms energy: -235.141287 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -53.179 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -59.155 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -738.407957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.407957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.552767 (E_RNA) where: Base-Base interactions energy: -526.199 where: short stacking energy: -201.299 Base-Backbone interact. energy: 0.987 local terms energy: -214.341258 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -59.091 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -664.905226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.905226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.631420 (E_RNA) where: Base-Base interactions energy: -455.147 where: short stacking energy: -184.272 Base-Backbone interact. energy: -0.369 local terms energy: -216.115971 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -57.474 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -619.231957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.231957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.515832 (E_RNA) where: Base-Base interactions energy: -445.060 where: short stacking energy: -167.984 Base-Backbone interact. energy: -1.383 local terms energy: -177.073449 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -912.455617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.455617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.269105 (E_RNA) where: Base-Base interactions energy: -624.292 where: short stacking energy: -246.500 Base-Backbone interact. energy: 0.044 local terms energy: -289.207905 where: bonds (distance) C4'-P energy: -49.721 bonds (distance) P-C4' energy: -52.483 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -49.505 tors. eta vs tors. theta energy: -81.939 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -871.765178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.765178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.699478 (E_RNA) where: Base-Base interactions energy: -597.510 where: short stacking energy: -259.498 Base-Backbone interact. energy: -0.703 local terms energy: -274.486133 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -62.207 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -76.062 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -849.325640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.325640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.823900 (E_RNA) where: Base-Base interactions energy: -577.694 where: short stacking energy: -256.483 Base-Backbone interact. energy: 0.082 local terms energy: -272.211899 where: bonds (distance) C4'-P energy: -54.490 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -39.811 tors. eta vs tors. theta energy: -74.874 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -824.528385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.528385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.852732 (E_RNA) where: Base-Base interactions energy: -573.514 where: short stacking energy: -232.051 Base-Backbone interact. energy: -0.517 local terms energy: -251.821554 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -56.375 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -65.599 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -791.295823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.295823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.538029 (E_RNA) where: Base-Base interactions energy: -544.206 where: short stacking energy: -215.947 Base-Backbone interact. energy: -0.467 local terms energy: -246.865810 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -65.542 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: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -780.298605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.298605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.946119 (E_RNA) where: Base-Base interactions energy: -529.321 where: short stacking energy: -226.808 Base-Backbone interact. energy: -1.354 local terms energy: -251.271337 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -54.516 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -70.391 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -739.281759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.281759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.616118 (E_RNA) where: Base-Base interactions energy: -521.489 where: short stacking energy: -204.683 Base-Backbone interact. energy: -0.639 local terms energy: -218.487513 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 1.334 (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: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -723.987272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.987272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.987059 (E_RNA) where: Base-Base interactions energy: -501.178 where: short stacking energy: -196.039 Base-Backbone interact. energy: -2.284 local terms energy: -221.525171 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -58.463 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -666.186228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.186228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.987761 (E_RNA) where: Base-Base interactions energy: -463.321 where: short stacking energy: -188.514 Base-Backbone interact. energy: 0.590 local terms energy: -207.257200 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -51.280 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 3.802 (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: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -636.527381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.527381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.890032 (E_RNA) where: Base-Base interactions energy: -457.382 where: short stacking energy: -180.149 Base-Backbone interact. energy: -1.335 local terms energy: -180.173245 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: 2.363 (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: 452 Temperature: 0.900000 Total energy: -867.335505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.335505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.673661 (E_RNA) where: Base-Base interactions energy: -579.018 where: short stacking energy: -254.039 Base-Backbone interact. energy: -0.946 local terms energy: -289.709819 where: bonds (distance) C4'-P energy: -58.289 bonds (distance) P-C4' energy: -56.598 flat angles C4'-P-C4' energy: -57.137 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -75.172 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: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -887.870696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.870696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.411249 (E_RNA) where: Base-Base interactions energy: -608.173 where: short stacking energy: -260.304 Base-Backbone interact. energy: -0.352 local terms energy: -281.678844 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -56.994 flat angles P-C4'-P energy: -44.032 tors. eta vs tors. theta energy: -80.513 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -870.127385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.127385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.273885 (E_RNA) where: Base-Base interactions energy: -595.133 where: short stacking energy: -256.525 Base-Backbone interact. energy: -0.341 local terms energy: -275.799801 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -43.534 tors. eta vs tors. theta energy: -78.036 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: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -811.314631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.314631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.902788 (E_RNA) where: Base-Base interactions energy: -565.702 where: short stacking energy: -240.105 Base-Backbone interact. energy: 0.001 local terms energy: -246.201674 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -68.737 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -794.115379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.115379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.523112 (E_RNA) where: Base-Base interactions energy: -547.144 where: short stacking energy: -244.211 Base-Backbone interact. energy: -0.969 local terms energy: -246.410562 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -70.245 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: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -788.875526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.875526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.704848 (E_RNA) where: Base-Base interactions energy: -529.133 where: short stacking energy: -212.960 Base-Backbone interact. energy: -0.114 local terms energy: -260.457753 where: bonds (distance) C4'-P energy: -53.050 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -67.202 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: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -780.207966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.207966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.628937 (E_RNA) where: Base-Base interactions energy: -551.190 where: short stacking energy: -225.940 Base-Backbone interact. energy: 0.422 local terms energy: -229.861632 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -70.118 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: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -734.031335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.031335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.757160 (E_RNA) where: Base-Base interactions energy: -519.856 where: short stacking energy: -205.023 Base-Backbone interact. energy: -0.245 local terms energy: -214.656148 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -57.561 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: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -669.173483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.173483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.495316 (E_RNA) where: Base-Base interactions energy: -467.693 where: short stacking energy: -192.631 Base-Backbone interact. energy: 3.140 local terms energy: -209.942374 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -53.040 Dist. restrs. and SS energy: 5.322 (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: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -621.676653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.676653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.575625 (E_RNA) where: Base-Base interactions energy: -434.293 where: short stacking energy: -167.518 Base-Backbone interact. energy: -2.111 local terms energy: -189.171166 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: 3.899 (S_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: 453 Temperature: 0.900000 Total energy: -878.337421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.337421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.916331 (E_RNA) where: Base-Base interactions energy: -606.992 where: short stacking energy: -231.782 Base-Backbone interact. energy: -0.657 local terms energy: -271.267562 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -62.050 flat angles P-C4'-P energy: -42.496 tors. eta vs tors. theta energy: -68.070 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: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -877.798959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.798959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.764731 (E_RNA) where: Base-Base interactions energy: -604.460 where: short stacking energy: -254.984 Base-Backbone interact. energy: -0.846 local terms energy: -275.827705 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -59.883 flat angles P-C4'-P energy: -42.153 tors. eta vs tors. theta energy: -76.793 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -840.716093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.716093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.507549 (E_RNA) where: Base-Base interactions energy: -581.248 where: short stacking energy: -240.413 Base-Backbone interact. energy: 1.214 local terms energy: -262.473180 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -60.515 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -72.217 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -832.014742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.014742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.335014 (E_RNA) where: Base-Base interactions energy: -580.715 where: short stacking energy: -250.124 Base-Backbone interact. energy: -0.259 local terms energy: -251.360590 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -70.282 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: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -808.106693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.106693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.293508 (E_RNA) where: Base-Base interactions energy: -557.042 where: short stacking energy: -233.399 Base-Backbone interact. energy: -0.685 local terms energy: -250.566591 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -68.101 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: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -773.118401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.118401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.306669 (E_RNA) where: Base-Base interactions energy: -534.025 where: short stacking energy: -206.639 Base-Backbone interact. energy: -0.667 local terms energy: -239.614201 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -49.800 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -64.931 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -757.225393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.225393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.214442 (E_RNA) where: Base-Base interactions energy: -521.397 where: short stacking energy: -197.325 Base-Backbone interact. energy: -0.893 local terms energy: -236.925355 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -58.761 Dist. restrs. and SS energy: 1.989 (S_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: 453 Temperature: 1.250000 Total energy: -761.572865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.572865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.367151 (E_RNA) where: Base-Base interactions energy: -529.294 where: short stacking energy: -221.160 Base-Backbone interact. energy: -0.089 local terms energy: -233.984432 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -66.468 Dist. restrs. and SS energy: 1.794 (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: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -660.696330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.696330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.170338 (E_RNA) where: Base-Base interactions energy: -470.547 where: short stacking energy: -173.079 Base-Backbone interact. energy: 0.612 local terms energy: -192.234585 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -44.589 Dist. restrs. and SS energy: 1.474 (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: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -623.457276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.457276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.563870 (E_RNA) where: Base-Base interactions energy: -443.348 where: short stacking energy: -168.371 Base-Backbone interact. energy: 0.094 local terms energy: -187.310634 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -879.739306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.739306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.723984 (E_RNA) where: Base-Base interactions energy: -608.947 where: short stacking energy: -255.624 Base-Backbone interact. energy: -0.861 local terms energy: -271.916081 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -55.634 flat angles P-C4'-P energy: -45.551 tors. eta vs tors. theta energy: -75.783 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -882.807382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.807382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.542933 (E_RNA) where: Base-Base interactions energy: -610.559 where: short stacking energy: -259.480 Base-Backbone interact. energy: -0.924 local terms energy: -273.059977 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -59.593 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -79.532 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -855.188163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.188163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.143644 (E_RNA) where: Base-Base interactions energy: -592.938 where: short stacking energy: -252.049 Base-Backbone interact. energy: -0.083 local terms energy: -264.122396 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -55.622 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -73.870 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -807.430037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.430037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.691572 (E_RNA) where: Base-Base interactions energy: -560.332 where: short stacking energy: -237.605 Base-Backbone interact. energy: -0.507 local terms energy: -247.852701 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -37.614 tors. eta vs tors. theta energy: -68.152 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -798.045604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.045604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.634421 (E_RNA) where: Base-Base interactions energy: -542.380 where: short stacking energy: -215.551 Base-Backbone interact. energy: -0.414 local terms energy: -256.840899 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -57.186 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -66.743 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -759.224265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.224265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.006057 (E_RNA) where: Base-Base interactions energy: -526.143 where: short stacking energy: -209.321 Base-Backbone interact. energy: -2.317 local terms energy: -231.546118 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -59.357 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: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -763.906545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.906545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.269038 (E_RNA) where: Base-Base interactions energy: -553.032 where: short stacking energy: -214.459 Base-Backbone interact. energy: -1.001 local terms energy: -212.236499 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -62.130 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -728.259136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.259136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.052713 (E_RNA) where: Base-Base interactions energy: -531.107 where: short stacking energy: -205.004 Base-Backbone interact. energy: -0.843 local terms energy: -197.103232 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -52.157 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: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -645.136055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.136055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.473362 (E_RNA) where: Base-Base interactions energy: -448.690 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.213 local terms energy: -201.570465 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -662.929438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.929438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.093443 (E_RNA) where: Base-Base interactions energy: -485.546 where: short stacking energy: -198.710 Base-Backbone interact. energy: 0.671 local terms energy: -180.218014 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 2.164 (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: 455 Temperature: 0.900000 Total energy: -881.473924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.473924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.235306 (E_RNA) where: Base-Base interactions energy: -607.061 where: short stacking energy: -258.599 Base-Backbone interact. energy: -0.414 local terms energy: -274.760436 where: bonds (distance) C4'-P energy: -54.535 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -62.066 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -75.064 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: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -859.772780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.772780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.676076 (E_RNA) where: Base-Base interactions energy: -587.132 where: short stacking energy: -243.083 Base-Backbone interact. energy: -0.307 local terms energy: -273.236894 where: bonds (distance) C4'-P energy: -55.193 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -77.331 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: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -851.772208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.772208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.460884 (E_RNA) where: Base-Base interactions energy: -586.767 where: short stacking energy: -251.388 Base-Backbone interact. energy: -1.475 local terms energy: -265.218305 where: bonds (distance) C4'-P energy: -49.126 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -79.710 Dist. restrs. and SS energy: 1.689 (S_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: 455 Temperature: 1.050000 Total energy: -828.169669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.169669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.699006 (E_RNA) where: Base-Base interactions energy: -568.653 where: short stacking energy: -236.834 Base-Backbone interact. energy: -0.588 local terms energy: -259.457382 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -56.352 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -72.116 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -800.778756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.778756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.969352 (E_RNA) where: Base-Base interactions energy: -561.322 where: short stacking energy: -233.174 Base-Backbone interact. energy: -0.598 local terms energy: -241.049610 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -65.403 Dist. restrs. and SS energy: 2.191 (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: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -785.596692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.596692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.724550 (E_RNA) where: Base-Base interactions energy: -553.361 where: short stacking energy: -227.560 Base-Backbone interact. energy: -0.620 local terms energy: -233.743544 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -64.098 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -728.203927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.203927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.702984 (E_RNA) where: Base-Base interactions energy: -512.898 where: short stacking energy: -196.047 Base-Backbone interact. energy: 0.319 local terms energy: -216.124113 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -737.090535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.090535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.009651 (E_RNA) where: Base-Base interactions energy: -496.445 where: short stacking energy: -199.165 Base-Backbone interact. energy: -1.039 local terms energy: -240.525652 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -52.552 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -61.977 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: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -659.217711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.217711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.256708 (E_RNA) where: Base-Base interactions energy: -459.765 where: short stacking energy: -176.588 Base-Backbone interact. energy: 3.146 local terms energy: -203.637520 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -43.037 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: 455 Temperature: 1.350000 Total energy: -655.823831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.823831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.666313 (E_RNA) where: Base-Base interactions energy: -459.679 where: short stacking energy: -189.760 Base-Backbone interact. energy: -0.753 local terms energy: -197.234532 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -53.743 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: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -879.656004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.656004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.706064 (E_RNA) where: Base-Base interactions energy: -611.218 where: short stacking energy: -267.377 Base-Backbone interact. energy: -1.196 local terms energy: -269.291900 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -54.777 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -80.912 Dist. restrs. and SS energy: 2.050 (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: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -873.912864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.912864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.228735 (E_RNA) where: Base-Base interactions energy: -585.805 where: short stacking energy: -254.055 Base-Backbone interact. energy: -0.580 local terms energy: -287.842995 where: bonds (distance) C4'-P energy: -53.157 bonds (distance) P-C4' energy: -58.219 flat angles C4'-P-C4' energy: -60.749 flat angles P-C4'-P energy: -39.001 tors. eta vs tors. theta energy: -76.716 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -856.650001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.650001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.147511 (E_RNA) where: Base-Base interactions energy: -591.723 where: short stacking energy: -245.142 Base-Backbone interact. energy: 0.036 local terms energy: -265.460225 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -56.494 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -79.928 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -840.750895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.750895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.729973 (E_RNA) where: Base-Base interactions energy: -580.587 where: short stacking energy: -238.933 Base-Backbone interact. energy: -0.537 local terms energy: -260.605621 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -43.208 tors. eta vs tors. theta energy: -68.574 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -792.319849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.319849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.406139 (E_RNA) where: Base-Base interactions energy: -549.674 where: short stacking energy: -226.278 Base-Backbone interact. energy: -0.902 local terms energy: -242.829993 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -39.978 tors. eta vs tors. theta energy: -65.794 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -789.417050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.417050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.234064 (E_RNA) where: Base-Base interactions energy: -565.811 where: short stacking energy: -222.930 Base-Backbone interact. energy: -0.504 local terms energy: -224.919430 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -66.979 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -746.201206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.201206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.574190 (E_RNA) where: Base-Base interactions energy: -517.564 where: short stacking energy: -211.453 Base-Backbone interact. energy: 1.861 local terms energy: -232.871875 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -53.629 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -57.249 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -721.877115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.877115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.493675 (E_RNA) where: Base-Base interactions energy: -522.685 where: short stacking energy: -196.915 Base-Backbone interact. energy: 0.707 local terms energy: -200.515451 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -56.475 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: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -634.519732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.519732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.305051 (E_RNA) where: Base-Base interactions energy: -433.479 where: short stacking energy: -168.342 Base-Backbone interact. energy: -0.632 local terms energy: -202.193871 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -690.052866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.052866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.252315 (E_RNA) where: Base-Base interactions energy: -475.541 where: short stacking energy: -179.798 Base-Backbone interact. energy: -1.475 local terms energy: -215.236640 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -865.792075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.792075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.883440 (E_RNA) where: Base-Base interactions energy: -585.798 where: short stacking energy: -251.673 Base-Backbone interact. energy: -0.596 local terms energy: -281.489669 where: bonds (distance) C4'-P energy: -51.323 bonds (distance) P-C4' energy: -55.432 flat angles C4'-P-C4' energy: -50.293 flat angles P-C4'-P energy: -46.479 tors. eta vs tors. theta energy: -77.963 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -855.816523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.816523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.760185 (E_RNA) where: Base-Base interactions energy: -575.406 where: short stacking energy: -243.022 Base-Backbone interact. energy: -0.326 local terms energy: -282.028163 where: bonds (distance) C4'-P energy: -51.222 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -58.178 flat angles P-C4'-P energy: -45.741 tors. eta vs tors. theta energy: -74.506 Dist. restrs. and SS energy: 1.944 (S_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: 457 Temperature: 1.000000 Total energy: -866.362819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.362819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.675358 (E_RNA) where: Base-Base interactions energy: -591.183 where: short stacking energy: -244.077 Base-Backbone interact. energy: -0.411 local terms energy: -276.081735 where: bonds (distance) C4'-P energy: -49.221 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -79.939 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -827.966222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.966222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.548055 (E_RNA) where: Base-Base interactions energy: -574.188 where: short stacking energy: -234.375 Base-Backbone interact. energy: -0.189 local terms energy: -255.171282 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -72.857 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -818.710754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.710754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.466110 (E_RNA) where: Base-Base interactions energy: -567.409 where: short stacking energy: -231.403 Base-Backbone interact. energy: -0.961 local terms energy: -251.096269 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -56.779 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -65.665 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -781.379179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.379179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.623116 (E_RNA) where: Base-Base interactions energy: -546.879 where: short stacking energy: -222.382 Base-Backbone interact. energy: -1.148 local terms energy: -235.596704 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -65.281 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -746.703290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.703290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.417083 (E_RNA) where: Base-Base interactions energy: -518.996 where: short stacking energy: -223.401 Base-Backbone interact. energy: -0.909 local terms energy: -230.512271 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -54.972 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -742.275848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.275848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.287268 (E_RNA) where: Base-Base interactions energy: -513.344 where: short stacking energy: -213.263 Base-Backbone interact. energy: -1.424 local terms energy: -228.519553 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -59.081 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -62.912 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: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -664.782505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.782505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.005836 (E_RNA) where: Base-Base interactions energy: -473.504 where: short stacking energy: -192.908 Base-Backbone interact. energy: 0.073 local terms energy: -192.574854 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -630.732709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.732709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.718520 (E_RNA) where: Base-Base interactions energy: -447.852 where: short stacking energy: -162.593 Base-Backbone interact. energy: 2.079 local terms energy: -186.945025 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -877.492315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.492315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.309184 (E_RNA) where: Base-Base interactions energy: -606.649 where: short stacking energy: -271.168 Base-Backbone interact. energy: -0.702 local terms energy: -270.958032 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -58.014 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -77.201 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -855.395839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.395839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.843991 (E_RNA) where: Base-Base interactions energy: -584.010 where: short stacking energy: -249.808 Base-Backbone interact. energy: 0.505 local terms energy: -273.338861 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -61.228 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -74.144 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -852.616436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.616436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.549473 (E_RNA) where: Base-Base interactions energy: -586.176 where: short stacking energy: -241.187 Base-Backbone interact. energy: -1.735 local terms energy: -268.638096 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -57.414 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -76.370 Dist. restrs. and SS energy: 3.933 (S_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: 458 Temperature: 1.050000 Total energy: -831.574694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.574694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.913451 (E_RNA) where: Base-Base interactions energy: -582.438 where: short stacking energy: -238.899 Base-Backbone interact. energy: -0.290 local terms energy: -251.185760 where: bonds (distance) C4'-P energy: -52.582 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -51.517 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -71.428 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -825.583627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.583627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.652097 (E_RNA) where: Base-Base interactions energy: -585.839 where: short stacking energy: -232.728 Base-Backbone interact. energy: 0.044 local terms energy: -240.856834 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -68.127 Dist. restrs. and SS energy: 1.068 (S_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: 458 Temperature: 1.150000 Total energy: -790.232666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.232666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.490261 (E_RNA) where: Base-Base interactions energy: -534.864 where: short stacking energy: -202.117 Base-Backbone interact. energy: -0.226 local terms energy: -256.399518 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -63.728 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -753.452609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.452609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.513484 (E_RNA) where: Base-Base interactions energy: -528.349 where: short stacking energy: -216.945 Base-Backbone interact. energy: 1.940 local terms energy: -228.104530 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -58.793 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -56.797 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -722.419794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.419794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.090392 (E_RNA) where: Base-Base interactions energy: -515.240 where: short stacking energy: -209.807 Base-Backbone interact. energy: -0.955 local terms energy: -206.894760 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -62.069 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: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -655.802326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.802326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.413911 (E_RNA) where: Base-Base interactions energy: -471.672 where: short stacking energy: -168.913 Base-Backbone interact. energy: -1.001 local terms energy: -185.741502 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -47.354 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: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -616.502207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.502207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.798393 (E_RNA) where: Base-Base interactions energy: -417.927 where: short stacking energy: -158.083 Base-Backbone interact. energy: -1.499 local terms energy: -204.372827 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 7.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -891.223540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.223540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.394966 (E_RNA) where: Base-Base interactions energy: -605.086 where: short stacking energy: -258.027 Base-Backbone interact. energy: -0.546 local terms energy: -286.763677 where: bonds (distance) C4'-P energy: -55.165 bonds (distance) P-C4' energy: -52.715 flat angles C4'-P-C4' energy: -62.644 flat angles P-C4'-P energy: -41.940 tors. eta vs tors. theta energy: -74.300 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -874.372690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.372690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.249017 (E_RNA) where: Base-Base interactions energy: -590.689 where: short stacking energy: -255.258 Base-Backbone interact. energy: 0.522 local terms energy: -285.082264 where: bonds (distance) C4'-P energy: -57.704 bonds (distance) P-C4' energy: -56.883 flat angles C4'-P-C4' energy: -56.859 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -74.522 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: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -867.018597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.018597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.268786 (E_RNA) where: Base-Base interactions energy: -613.750 where: short stacking energy: -246.077 Base-Backbone interact. energy: -0.790 local terms energy: -252.728762 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -55.985 flat angles P-C4'-P energy: -40.073 tors. eta vs tors. theta energy: -64.657 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -833.854250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.854250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.292287 (E_RNA) where: Base-Base interactions energy: -581.865 where: short stacking energy: -242.673 Base-Backbone interact. energy: -1.343 local terms energy: -251.084075 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -74.070 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: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -796.773837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.773837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.151676 (E_RNA) where: Base-Base interactions energy: -547.213 where: short stacking energy: -224.727 Base-Backbone interact. energy: -0.413 local terms energy: -250.525762 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -54.389 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -68.673 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: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -778.010764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.010764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.745354 (E_RNA) where: Base-Base interactions energy: -552.624 where: short stacking energy: -227.810 Base-Backbone interact. energy: -0.442 local terms energy: -225.679552 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -60.333 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: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -774.056678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.056678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.831711 (E_RNA) where: Base-Base interactions energy: -536.308 where: short stacking energy: -219.172 Base-Backbone interact. energy: -0.264 local terms energy: -239.259647 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -57.407 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -713.677888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.677888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.249024 (E_RNA) where: Base-Base interactions energy: -512.499 where: short stacking energy: -197.468 Base-Backbone interact. energy: -0.179 local terms energy: -202.571278 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -54.572 Dist. restrs. and SS energy: 1.571 (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: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -655.117694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.117694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.484335 (E_RNA) where: Base-Base interactions energy: -445.871 where: short stacking energy: -184.532 Base-Backbone interact. energy: -0.841 local terms energy: -213.772697 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -56.518 Dist. restrs. and SS energy: 5.367 (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: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -601.056562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.056562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.644451 (E_RNA) where: Base-Base interactions energy: -413.928 where: short stacking energy: -157.026 Base-Backbone interact. energy: 0.563 local terms energy: -195.279555 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 7.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -878.291393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.291393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.598891 (E_RNA) where: Base-Base interactions energy: -611.186 where: short stacking energy: -239.194 Base-Backbone interact. energy: -0.281 local terms energy: -267.132061 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -62.476 flat angles P-C4'-P energy: -41.582 tors. eta vs tors. theta energy: -71.569 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -862.581115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.581115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.491393 (E_RNA) where: Base-Base interactions energy: -590.247 where: short stacking energy: -251.530 Base-Backbone interact. energy: -0.682 local terms energy: -273.561920 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -56.049 flat angles P-C4'-P energy: -47.346 tors. eta vs tors. theta energy: -74.245 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -860.987915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.987915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.129782 (E_RNA) where: Base-Base interactions energy: -614.021 where: short stacking energy: -258.595 Base-Backbone interact. energy: 0.360 local terms energy: -249.468569 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -58.038 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -73.130 Dist. restrs. and SS energy: 2.142 (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: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -833.342560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.342560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.931669 (E_RNA) where: Base-Base interactions energy: -585.751 where: short stacking energy: -224.222 Base-Backbone interact. energy: 1.803 local terms energy: -249.984022 where: bonds (distance) C4'-P energy: -57.994 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -58.315 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -813.179259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.179259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.240555 (E_RNA) where: Base-Base interactions energy: -553.456 where: short stacking energy: -235.244 Base-Backbone interact. energy: -0.564 local terms energy: -260.220191 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -76.058 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -786.566569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.566569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.243503 (E_RNA) where: Base-Base interactions energy: -545.929 where: short stacking energy: -230.234 Base-Backbone interact. energy: -0.210 local terms energy: -242.104239 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -70.763 Dist. restrs. and SS energy: 1.677 (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: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -765.853345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.853345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.684479 (E_RNA) where: Base-Base interactions energy: -528.401 where: short stacking energy: -205.380 Base-Backbone interact. energy: -0.751 local terms energy: -237.532205 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -52.931 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -62.547 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: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -720.117284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.117284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.843756 (E_RNA) where: Base-Base interactions energy: -503.877 where: short stacking energy: -202.637 Base-Backbone interact. energy: 1.676 local terms energy: -219.642732 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -54.716 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -684.309063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.309063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.490817 (E_RNA) where: Base-Base interactions energy: -480.537 where: short stacking energy: -188.173 Base-Backbone interact. energy: -1.519 local terms energy: -205.434789 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -55.197 Dist. restrs. and SS energy: 3.182 (S_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: 460 Temperature: 1.350000 Total energy: -620.153810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.153810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.084500 (E_RNA) where: Base-Base interactions energy: -436.301 where: short stacking energy: -169.324 Base-Backbone interact. energy: 1.045 local terms energy: -193.829043 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 8.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -886.662083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.662083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.903145 (E_RNA) where: Base-Base interactions energy: -606.210 where: short stacking energy: -259.010 Base-Backbone interact. energy: -0.502 local terms energy: -281.191234 where: bonds (distance) C4'-P energy: -49.242 bonds (distance) P-C4' energy: -57.221 flat angles C4'-P-C4' energy: -59.457 flat angles P-C4'-P energy: -41.295 tors. eta vs tors. theta energy: -73.976 Dist. restrs. and SS energy: 1.241 (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: 461 Temperature: 0.950000 Total energy: -859.222821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.222821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.787854 (E_RNA) where: Base-Base interactions energy: -582.239 where: short stacking energy: -246.380 Base-Backbone interact. energy: -0.269 local terms energy: -278.279957 where: bonds (distance) C4'-P energy: -54.102 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -47.961 tors. eta vs tors. theta energy: -74.188 Dist. restrs. and SS energy: 1.565 (S_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: 461 Temperature: 1.000000 Total energy: -853.305714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.305714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.472342 (E_RNA) where: Base-Base interactions energy: -598.740 where: short stacking energy: -259.760 Base-Backbone interact. energy: -0.373 local terms energy: -256.358876 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -84.465 Dist. restrs. and SS energy: 2.167 (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: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -844.660535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.660535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.936617 (E_RNA) where: Base-Base interactions energy: -576.566 where: short stacking energy: -232.500 Base-Backbone interact. energy: -2.017 local terms energy: -269.353297 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -77.798 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -787.345308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.345308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.930234 (E_RNA) where: Base-Base interactions energy: -560.946 where: short stacking energy: -225.171 Base-Backbone interact. energy: -0.497 local terms energy: -226.488131 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -64.120 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: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -777.655709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.655709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.537729 (E_RNA) where: Base-Base interactions energy: -555.116 where: short stacking energy: -225.832 Base-Backbone interact. energy: -1.033 local terms energy: -222.389264 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -59.618 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -783.755945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.755945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.359191 (E_RNA) where: Base-Base interactions energy: -542.414 where: short stacking energy: -231.014 Base-Backbone interact. energy: -0.938 local terms energy: -241.006884 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -43.443 tors. eta vs tors. theta energy: -62.509 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -722.285678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.285678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.398990 (E_RNA) where: Base-Base interactions energy: -509.401 where: short stacking energy: -207.546 Base-Backbone interact. energy: -1.066 local terms energy: -213.932476 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -658.040911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.040911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.775896 (E_RNA) where: Base-Base interactions energy: -466.064 where: short stacking energy: -187.541 Base-Backbone interact. energy: -0.471 local terms energy: -193.240423 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -610.041375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.041375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.427527 (E_RNA) where: Base-Base interactions energy: -436.770 where: short stacking energy: -166.780 Base-Backbone interact. energy: -0.541 local terms energy: -176.116661 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -874.950967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.950967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.862860 (E_RNA) where: Base-Base interactions energy: -605.298 where: short stacking energy: -258.298 Base-Backbone interact. energy: -3.221 local terms energy: -267.342979 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -56.140 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -75.559 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -854.700552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.700552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.124041 (E_RNA) where: Base-Base interactions energy: -589.892 where: short stacking energy: -251.729 Base-Backbone interact. energy: -0.864 local terms energy: -264.367834 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -54.628 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -73.302 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: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -821.779893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.779893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.394088 (E_RNA) where: Base-Base interactions energy: -574.502 where: short stacking energy: -226.650 Base-Backbone interact. energy: -0.964 local terms energy: -246.928283 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -64.304 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -846.635025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.635025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.160568 (E_RNA) where: Base-Base interactions energy: -588.699 where: short stacking energy: -227.843 Base-Backbone interact. energy: -2.079 local terms energy: -258.382235 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -53.855 flat angles C4'-P-C4' energy: -55.727 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -69.865 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -767.318630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.318630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.838897 (E_RNA) where: Base-Base interactions energy: -522.648 where: short stacking energy: -208.045 Base-Backbone interact. energy: -1.035 local terms energy: -245.155431 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -57.697 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -56.016 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -754.662513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.662513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.735802 (E_RNA) where: Base-Base interactions energy: -526.338 where: short stacking energy: -196.022 Base-Backbone interact. energy: -0.782 local terms energy: -228.616324 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -60.486 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -757.283846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.283846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.553853 (E_RNA) where: Base-Base interactions energy: -524.329 where: short stacking energy: -206.744 Base-Backbone interact. energy: -0.261 local terms energy: -233.963977 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -67.281 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: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -722.534269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.534269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.334642 (E_RNA) where: Base-Base interactions energy: -502.101 where: short stacking energy: -207.967 Base-Backbone interact. energy: -0.303 local terms energy: -220.929696 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -62.844 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: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -672.712189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.712189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.259641 (E_RNA) where: Base-Base interactions energy: -484.633 where: short stacking energy: -191.003 Base-Backbone interact. energy: -0.772 local terms energy: -194.855256 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 7.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -583.864140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.864140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.395331 (E_RNA) where: Base-Base interactions energy: -417.357 where: short stacking energy: -156.697 Base-Backbone interact. energy: -1.551 local terms energy: -168.487299 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -33.417 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: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -874.481845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.481845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.367877 (E_RNA) where: Base-Base interactions energy: -587.777 where: short stacking energy: -232.605 Base-Backbone interact. energy: -0.256 local terms energy: -287.335409 where: bonds (distance) C4'-P energy: -54.472 bonds (distance) P-C4' energy: -56.473 flat angles C4'-P-C4' energy: -63.415 flat angles P-C4'-P energy: -46.876 tors. eta vs tors. theta energy: -66.100 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: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -862.329440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.329440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.460495 (E_RNA) where: Base-Base interactions energy: -597.288 where: short stacking energy: -253.436 Base-Backbone interact. energy: -1.146 local terms energy: -264.025631 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -39.135 tors. eta vs tors. theta energy: -70.069 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -847.013231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.013231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.462462 (E_RNA) where: Base-Base interactions energy: -583.033 where: short stacking energy: -228.585 Base-Backbone interact. energy: -1.526 local terms energy: -262.903456 where: bonds (distance) C4'-P energy: -53.389 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -69.440 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: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -832.358630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.358630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.694282 (E_RNA) where: Base-Base interactions energy: -570.597 where: short stacking energy: -242.760 Base-Backbone interact. energy: -0.934 local terms energy: -262.162638 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -57.321 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -72.131 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -782.129872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.129872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.713316 (E_RNA) where: Base-Base interactions energy: -521.172 where: short stacking energy: -216.048 Base-Backbone interact. energy: -0.994 local terms energy: -260.546628 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -66.737 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: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -776.106776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.106776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.622497 (E_RNA) where: Base-Base interactions energy: -531.524 where: short stacking energy: -221.579 Base-Backbone interact. energy: -0.359 local terms energy: -246.072053 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -66.833 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -754.979298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.979298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.193098 (E_RNA) where: Base-Base interactions energy: -541.027 where: short stacking energy: -219.585 Base-Backbone interact. energy: 1.240 local terms energy: -216.405619 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -51.109 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -61.311 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: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -678.157316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.157316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.483479 (E_RNA) where: Base-Base interactions energy: -472.177 where: short stacking energy: -179.531 Base-Backbone interact. energy: -0.309 local terms energy: -208.997539 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -58.218 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -728.508921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.508921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.319796 (E_RNA) where: Base-Base interactions energy: -503.768 where: short stacking energy: -184.769 Base-Backbone interact. energy: -0.579 local terms energy: -224.972497 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -60.429 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: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -596.987177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.987177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.120966 (E_RNA) where: Base-Base interactions energy: -415.189 where: short stacking energy: -147.201 Base-Backbone interact. energy: -2.871 local terms energy: -185.061242 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -31.539 Dist. restrs. and SS energy: 6.134 (S_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: -881.358741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.358741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.419209 (E_RNA) where: Base-Base interactions energy: -608.761 where: short stacking energy: -267.495 Base-Backbone interact. energy: -1.379 local terms energy: -272.278853 where: bonds (distance) C4'-P energy: -54.370 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -57.227 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -74.960 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -829.229811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.229811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.929770 (E_RNA) where: Base-Base interactions energy: -568.044 where: short stacking energy: -234.461 Base-Backbone interact. energy: -1.204 local terms energy: -261.681246 where: bonds (distance) C4'-P energy: -55.075 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -65.975 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: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -835.873328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.873328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.712501 (E_RNA) where: Base-Base interactions energy: -576.490 where: short stacking energy: -238.670 Base-Backbone interact. energy: -1.306 local terms energy: -258.917225 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -55.545 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -71.205 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -826.728814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.728814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.599612 (E_RNA) where: Base-Base interactions energy: -568.590 where: short stacking energy: -236.049 Base-Backbone interact. energy: -0.976 local terms energy: -259.033623 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -53.873 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -68.568 Dist. restrs. and SS energy: 1.871 (S_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: 464 Temperature: 1.100000 Total energy: -777.783853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.783853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.311430 (E_RNA) where: Base-Base interactions energy: -534.497 where: short stacking energy: -221.271 Base-Backbone interact. energy: 0.448 local terms energy: -244.262469 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -51.317 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -66.426 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: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -769.260857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.260857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.800667 (E_RNA) where: Base-Base interactions energy: -554.930 where: short stacking energy: -221.790 Base-Backbone interact. energy: 0.760 local terms energy: -215.630570 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -61.939 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -748.966668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.966668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.461208 (E_RNA) where: Base-Base interactions energy: -528.589 where: short stacking energy: -207.168 Base-Backbone interact. energy: -1.040 local terms energy: -219.832323 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -66.344 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -682.166385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.166385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.152613 (E_RNA) where: Base-Base interactions energy: -465.133 where: short stacking energy: -190.138 Base-Backbone interact. energy: -0.784 local terms energy: -221.235228 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -60.630 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -714.387188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.387188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.811668 (E_RNA) where: Base-Base interactions energy: -497.579 where: short stacking energy: -203.980 Base-Backbone interact. energy: -0.506 local terms energy: -218.726971 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -58.550 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -58.695 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -565.465491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.465491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.474255 (E_RNA) where: Base-Base interactions energy: -387.978 where: short stacking energy: -139.895 Base-Backbone interact. energy: -1.273 local terms energy: -181.224106 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -898.938459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.938459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.673394 (E_RNA) where: Base-Base interactions energy: -615.955 where: short stacking energy: -250.951 Base-Backbone interact. energy: -0.750 local terms energy: -282.968828 where: bonds (distance) C4'-P energy: -50.606 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -55.710 flat angles P-C4'-P energy: -48.024 tors. eta vs tors. theta energy: -77.039 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: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -839.793205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.793205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.523357 (E_RNA) where: Base-Base interactions energy: -577.061 where: short stacking energy: -243.906 Base-Backbone interact. energy: 0.134 local terms energy: -264.595751 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -53.209 flat angles C4'-P-C4' energy: -59.880 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -64.982 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -839.623795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.623795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.096611 (E_RNA) where: Base-Base interactions energy: -563.084 where: short stacking energy: -238.153 Base-Backbone interact. energy: -0.028 local terms energy: -277.984541 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -56.069 flat angles C4'-P-C4' energy: -58.436 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -72.699 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -794.384015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.384015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.265551 (E_RNA) where: Base-Base interactions energy: -535.321 where: short stacking energy: -223.239 Base-Backbone interact. energy: 0.542 local terms energy: -260.486337 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -59.838 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -64.306 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -814.627371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.627371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.547469 (E_RNA) where: Base-Base interactions energy: -566.846 where: short stacking energy: -234.770 Base-Backbone interact. energy: 0.668 local terms energy: -249.369538 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -68.861 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -784.943265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.943265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.300876 (E_RNA) where: Base-Base interactions energy: -555.558 where: short stacking energy: -226.142 Base-Backbone interact. energy: 2.323 local terms energy: -233.065300 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -65.440 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -732.487618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.487618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.469022 (E_RNA) where: Base-Base interactions energy: -515.164 where: short stacking energy: -212.194 Base-Backbone interact. energy: -1.325 local terms energy: -217.980744 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -53.368 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: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -739.847673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.847673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.463834 (E_RNA) where: Base-Base interactions energy: -513.626 where: short stacking energy: -197.412 Base-Backbone interact. energy: -0.725 local terms energy: -227.112777 where: bonds (distance) C4'-P energy: -51.050 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -51.320 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: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -668.025858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.025858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.028556 (E_RNA) where: Base-Base interactions energy: -472.545 where: short stacking energy: -177.320 Base-Backbone interact. energy: -0.498 local terms energy: -196.985086 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 2.003 (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: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -572.765237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.765237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.407598 (E_RNA) where: Base-Base interactions energy: -401.112 where: short stacking energy: -136.606 Base-Backbone interact. energy: -0.380 local terms energy: -179.915346 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 8.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -894.710549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.710549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.042980 (E_RNA) where: Base-Base interactions energy: -612.781 where: short stacking energy: -263.078 Base-Backbone interact. energy: -0.434 local terms energy: -281.828741 where: bonds (distance) C4'-P energy: -57.628 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -59.632 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -74.737 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -856.738532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.738532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.334097 (E_RNA) where: Base-Base interactions energy: -592.002 where: short stacking energy: -247.201 Base-Backbone interact. energy: -1.308 local terms energy: -264.024549 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -59.792 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -67.525 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -853.048317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.048317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.690536 (E_RNA) where: Base-Base interactions energy: -587.783 where: short stacking energy: -243.526 Base-Backbone interact. energy: 1.293 local terms energy: -268.200764 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -59.320 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -68.381 Dist. restrs. and SS energy: 1.642 (S_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: 466 Temperature: 1.050000 Total energy: -802.091268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.091268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.332946 (E_RNA) where: Base-Base interactions energy: -538.312 where: short stacking energy: -229.264 Base-Backbone interact. energy: -0.118 local terms energy: -264.902431 where: bonds (distance) C4'-P energy: -52.679 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -74.033 Dist. restrs. and SS energy: 1.242 (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: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -802.372908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.372908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.936994 (E_RNA) where: Base-Base interactions energy: -553.029 where: short stacking energy: -229.172 Base-Backbone interact. energy: 0.599 local terms energy: -251.507331 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -56.141 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -70.671 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -778.545822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.545822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.397209 (E_RNA) where: Base-Base interactions energy: -548.412 where: short stacking energy: -211.355 Base-Backbone interact. energy: -0.521 local terms energy: -230.463999 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -62.936 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -748.297442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.297442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.237091 (E_RNA) where: Base-Base interactions energy: -513.150 where: short stacking energy: -186.854 Base-Backbone interact. energy: -0.861 local terms energy: -235.225555 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -40.050 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -729.739180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.739180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.540592 (E_RNA) where: Base-Base interactions energy: -514.773 where: short stacking energy: -200.092 Base-Backbone interact. energy: 0.737 local terms energy: -216.504563 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -660.952452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.952452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.163750 (E_RNA) where: Base-Base interactions energy: -468.288 where: short stacking energy: -185.924 Base-Backbone interact. energy: -0.939 local terms energy: -193.937464 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 2.211 (S_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: 466 Temperature: 1.350000 Total energy: -583.933401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.933401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.755894 (E_RNA) where: Base-Base interactions energy: -417.435 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.009 local terms energy: -175.312324 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 8.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -893.695779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.695779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.078617 (E_RNA) where: Base-Base interactions energy: -617.685 where: short stacking energy: -254.553 Base-Backbone interact. energy: -0.516 local terms energy: -275.878191 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -61.309 flat angles P-C4'-P energy: -39.472 tors. eta vs tors. theta energy: -80.058 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -866.616380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.616380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.624535 (E_RNA) where: Base-Base interactions energy: -596.937 where: short stacking energy: -254.920 Base-Backbone interact. energy: -0.694 local terms energy: -269.993278 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -59.916 flat angles P-C4'-P energy: -42.717 tors. eta vs tors. theta energy: -76.878 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: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -837.417790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.417790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.533832 (E_RNA) where: Base-Base interactions energy: -581.906 where: short stacking energy: -240.698 Base-Backbone interact. energy: -0.405 local terms energy: -255.223541 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -42.279 tors. eta vs tors. theta energy: -71.157 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -818.360219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.360219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.167987 (E_RNA) where: Base-Base interactions energy: -581.313 where: short stacking energy: -237.988 Base-Backbone interact. energy: -0.907 local terms energy: -237.947906 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -41.272 tors. eta vs tors. theta energy: -71.443 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: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -787.829881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.829881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.399373 (E_RNA) where: Base-Base interactions energy: -542.683 where: short stacking energy: -230.343 Base-Backbone interact. energy: 0.375 local terms energy: -247.090877 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -54.246 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -64.256 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -784.355572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.355572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.452119 (E_RNA) where: Base-Base interactions energy: -542.130 where: short stacking energy: -212.258 Base-Backbone interact. energy: -0.854 local terms energy: -242.468002 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -62.250 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -747.500868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.500868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.304531 (E_RNA) where: Base-Base interactions energy: -515.173 where: short stacking energy: -190.433 Base-Backbone interact. energy: 1.853 local terms energy: -234.984600 where: bonds (distance) C4'-P energy: -56.153 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -711.125327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.125327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.941302 (E_RNA) where: Base-Base interactions energy: -511.951 where: short stacking energy: -185.790 Base-Backbone interact. energy: 2.414 local terms energy: -202.404217 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -680.542338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.542338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.397635 (E_RNA) where: Base-Base interactions energy: -469.907 where: short stacking energy: -181.049 Base-Backbone interact. energy: 0.252 local terms energy: -211.742110 where: bonds (distance) C4'-P energy: -51.653 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -623.592707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.592707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.059367 (E_RNA) where: Base-Base interactions energy: -442.541 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.731 local terms energy: -188.787157 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 8.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -899.231363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.231363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.738663 (E_RNA) where: Base-Base interactions energy: -627.685 where: short stacking energy: -266.409 Base-Backbone interact. energy: -0.018 local terms energy: -272.036021 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -55.811 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -81.734 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: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -871.068761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.068761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.994442 (E_RNA) where: Base-Base interactions energy: -596.167 where: short stacking energy: -251.914 Base-Backbone interact. energy: -0.538 local terms energy: -276.289203 where: bonds (distance) C4'-P energy: -55.100 bonds (distance) P-C4' energy: -55.367 flat angles C4'-P-C4' energy: -54.495 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -75.376 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: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -845.614926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.614926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.500981 (E_RNA) where: Base-Base interactions energy: -579.157 where: short stacking energy: -255.130 Base-Backbone interact. energy: -0.071 local terms energy: -269.273060 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -62.268 flat angles C4'-P-C4' energy: -50.620 flat angles P-C4'-P energy: -42.515 tors. eta vs tors. theta energy: -69.808 Dist. restrs. and SS energy: 2.886 (S_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: 468 Temperature: 1.050000 Total energy: -818.378514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.378514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.098662 (E_RNA) where: Base-Base interactions energy: -584.620 where: short stacking energy: -239.375 Base-Backbone interact. energy: -0.426 local terms energy: -234.052857 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -62.183 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -791.620573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.620573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.796920 (E_RNA) where: Base-Base interactions energy: -555.786 where: short stacking energy: -223.145 Base-Backbone interact. energy: 0.865 local terms energy: -237.876083 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -57.752 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -60.452 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -773.492159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.492159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.171945 (E_RNA) where: Base-Base interactions energy: -548.385 where: short stacking energy: -237.274 Base-Backbone interact. energy: -0.182 local terms energy: -225.605122 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -38.951 tors. eta vs tors. theta energy: -67.070 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -768.786116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.786116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.870777 (E_RNA) where: Base-Base interactions energy: -528.948 where: short stacking energy: -221.478 Base-Backbone interact. energy: 1.059 local terms energy: -242.981918 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -66.687 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -740.985100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.985100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.575878 (E_RNA) where: Base-Base interactions energy: -527.272 where: short stacking energy: -217.359 Base-Backbone interact. energy: -0.407 local terms energy: -213.896374 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -62.047 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -681.368993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.368993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.964486 (E_RNA) where: Base-Base interactions energy: -493.848 where: short stacking energy: -186.708 Base-Backbone interact. energy: -0.579 local terms energy: -187.538060 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -572.954716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.954716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.303962 (E_RNA) where: Base-Base interactions energy: -395.261 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.724 local terms energy: -192.319240 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 15.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -886.978748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.978748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.939670 (E_RNA) where: Base-Base interactions energy: -604.760 where: short stacking energy: -260.332 Base-Backbone interact. energy: -0.308 local terms energy: -282.871668 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -52.355 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -42.668 tors. eta vs tors. theta energy: -83.520 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: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -861.414856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.414856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.765881 (E_RNA) where: Base-Base interactions energy: -585.568 where: short stacking energy: -248.615 Base-Backbone interact. energy: 0.289 local terms energy: -277.486710 where: bonds (distance) C4'-P energy: -50.493 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -62.042 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -75.481 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: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -848.970518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.970518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.873773 (E_RNA) where: Base-Base interactions energy: -584.202 where: short stacking energy: -250.127 Base-Backbone interact. energy: -0.123 local terms energy: -265.548348 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -42.011 tors. eta vs tors. theta energy: -82.744 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: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -815.738633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.738633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.599301 (E_RNA) where: Base-Base interactions energy: -564.793 where: short stacking energy: -241.899 Base-Backbone interact. energy: -0.244 local terms energy: -251.562403 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -57.624 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -65.749 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -782.478656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.478656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.201139 (E_RNA) where: Base-Base interactions energy: -538.911 where: short stacking energy: -213.545 Base-Backbone interact. energy: -0.896 local terms energy: -243.394148 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -39.636 tors. eta vs tors. theta energy: -61.146 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: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -777.128293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.128293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.996827 (E_RNA) where: Base-Base interactions energy: -542.811 where: short stacking energy: -227.728 Base-Backbone interact. energy: 0.270 local terms energy: -236.456072 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -63.271 Dist. restrs. and SS energy: 1.869 (S_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: 469 Temperature: 1.200000 Total energy: -758.040338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.040338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.338568 (E_RNA) where: Base-Base interactions energy: -533.592 where: short stacking energy: -209.502 Base-Backbone interact. energy: -0.162 local terms energy: -224.584503 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -61.785 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: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -750.068602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.068602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.463239 (E_RNA) where: Base-Base interactions energy: -528.543 where: short stacking energy: -221.117 Base-Backbone interact. energy: -0.683 local terms energy: -223.236861 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -66.327 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -658.292780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.292780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.658316 (E_RNA) where: Base-Base interactions energy: -446.769 where: short stacking energy: -178.414 Base-Backbone interact. energy: -0.234 local terms energy: -217.655504 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -54.574 Dist. restrs. and SS energy: 6.366 (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: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -559.980737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.980737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.336057 (E_RNA) where: Base-Base interactions energy: -389.219 where: short stacking energy: -150.026 Base-Backbone interact. energy: -0.471 local terms energy: -180.645885 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -32.079 Dist. restrs. and SS energy: 10.355 (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: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -884.069162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.069162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.919886 (E_RNA) where: Base-Base interactions energy: -595.593 where: short stacking energy: -258.582 Base-Backbone interact. energy: -0.301 local terms energy: -290.026092 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -56.997 flat angles C4'-P-C4' energy: -57.642 flat angles P-C4'-P energy: -44.778 tors. eta vs tors. theta energy: -82.360 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -862.261133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.261133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.039822 (E_RNA) where: Base-Base interactions energy: -593.253 where: short stacking energy: -247.517 Base-Backbone interact. energy: -0.799 local terms energy: -269.988089 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -48.667 tors. eta vs tors. theta energy: -68.363 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -841.133710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.133710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.173249 (E_RNA) where: Base-Base interactions energy: -578.454 where: short stacking energy: -248.385 Base-Backbone interact. energy: -0.705 local terms energy: -264.014080 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -60.037 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -65.644 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -803.658762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.658762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.596123 (E_RNA) where: Base-Base interactions energy: -572.037 where: short stacking energy: -222.836 Base-Backbone interact. energy: 2.132 local terms energy: -235.691023 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -57.496 Dist. restrs. and SS energy: 1.937 (S_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: 470 Temperature: 1.100000 Total energy: -820.568617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.568617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.135375 (E_RNA) where: Base-Base interactions energy: -558.802 where: short stacking energy: -228.439 Base-Backbone interact. energy: -0.449 local terms energy: -262.884281 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -59.022 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -66.254 Dist. restrs. and SS energy: 1.567 (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: 470 Temperature: 1.150000 Total energy: -791.840848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.840848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.386817 (E_RNA) where: Base-Base interactions energy: -548.816 where: short stacking energy: -226.391 Base-Backbone interact. energy: 0.303 local terms energy: -244.874762 where: bonds (distance) C4'-P energy: -53.746 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -66.331 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -766.605719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.605719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.693805 (E_RNA) where: Base-Base interactions energy: -529.231 where: short stacking energy: -227.607 Base-Backbone interact. energy: -0.014 local terms energy: -240.448352 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -56.390 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -70.617 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -739.725732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.725732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.939636 (E_RNA) where: Base-Base interactions energy: -526.068 where: short stacking energy: -214.529 Base-Backbone interact. energy: -0.581 local terms energy: -214.290030 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -57.870 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: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -680.407545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.407545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.768249 (E_RNA) where: Base-Base interactions energy: -463.752 where: short stacking energy: -178.353 Base-Backbone interact. energy: -1.125 local terms energy: -216.891103 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -566.681184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.681184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.605860 (E_RNA) where: Base-Base interactions energy: -381.283 where: short stacking energy: -146.184 Base-Backbone interact. energy: -0.469 local terms energy: -190.853870 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -49.246 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -898.764438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.764438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.783645 (E_RNA) where: Base-Base interactions energy: -628.653 where: short stacking energy: -280.989 Base-Backbone interact. energy: -2.361 local terms energy: -268.769526 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -56.898 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -86.137 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: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -859.756248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.756248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.696964 (E_RNA) where: Base-Base interactions energy: -585.035 where: short stacking energy: -252.247 Base-Backbone interact. energy: -0.917 local terms energy: -274.744357 where: bonds (distance) C4'-P energy: -55.115 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -56.777 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -76.379 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -860.231827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.231827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.451393 (E_RNA) where: Base-Base interactions energy: -598.094 where: short stacking energy: -261.665 Base-Backbone interact. energy: -0.292 local terms energy: -263.065512 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -51.056 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -79.103 Dist. restrs. and SS energy: 1.220 (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: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -818.566377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.566377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.094897 (E_RNA) where: Base-Base interactions energy: -563.821 where: short stacking energy: -236.286 Base-Backbone interact. energy: -0.707 local terms energy: -254.566118 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -60.298 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -71.857 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -792.226499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.226499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.647189 (E_RNA) where: Base-Base interactions energy: -539.961 where: short stacking energy: -215.727 Base-Backbone interact. energy: -0.135 local terms energy: -253.551256 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -51.949 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -65.959 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -764.224592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.224592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.662376 (E_RNA) where: Base-Base interactions energy: -532.729 where: short stacking energy: -214.997 Base-Backbone interact. energy: -0.408 local terms energy: -232.525186 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -58.831 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -63.848 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -748.615897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.615897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.809063 (E_RNA) where: Base-Base interactions energy: -507.385 where: short stacking energy: -205.086 Base-Backbone interact. energy: -0.529 local terms energy: -242.895480 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -52.256 flat angles P-C4'-P energy: -37.830 tors. eta vs tors. theta energy: -60.391 Dist. restrs. and SS energy: 2.193 (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: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -732.906359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.906359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.650025 (E_RNA) where: Base-Base interactions energy: -509.455 where: short stacking energy: -208.911 Base-Backbone interact. energy: 0.476 local terms energy: -224.670694 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -53.566 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -659.530543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.530543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.253387 (E_RNA) where: Base-Base interactions energy: -473.239 where: short stacking energy: -181.027 Base-Backbone interact. energy: -0.662 local terms energy: -186.352727 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -593.868569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.868569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.362710 (E_RNA) where: Base-Base interactions energy: -414.802 where: short stacking energy: -152.498 Base-Backbone interact. energy: -0.857 local terms energy: -185.703717 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 7.494 (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: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -889.236746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.236746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.010028 (E_RNA) where: Base-Base interactions energy: -612.894 where: short stacking energy: -255.669 Base-Backbone interact. energy: -1.210 local terms energy: -275.906866 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -59.704 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -44.392 tors. eta vs tors. theta energy: -71.490 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -876.355179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.355179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.760494 (E_RNA) where: Base-Base interactions energy: -610.037 where: short stacking energy: -258.736 Base-Backbone interact. energy: -1.316 local terms energy: -265.407128 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -61.495 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -75.718 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: 472 Temperature: 1.000000 Total energy: -863.302775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.302775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.612161 (E_RNA) where: Base-Base interactions energy: -583.614 where: short stacking energy: -239.166 Base-Backbone interact. energy: -0.041 local terms energy: -279.956785 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -60.636 flat angles C4'-P-C4' energy: -59.324 flat angles P-C4'-P energy: -40.164 tors. eta vs tors. theta energy: -73.614 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: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -818.194251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.194251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.165002 (E_RNA) where: Base-Base interactions energy: -548.220 where: short stacking energy: -237.470 Base-Backbone interact. energy: -2.873 local terms energy: -268.072083 where: bonds (distance) C4'-P energy: -54.100 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -74.774 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: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -773.107848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.107848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.649333 (E_RNA) where: Base-Base interactions energy: -554.712 where: short stacking energy: -210.004 Base-Backbone interact. energy: -1.930 local terms energy: -217.007509 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -786.389616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.389616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.895774 (E_RNA) where: Base-Base interactions energy: -541.135 where: short stacking energy: -222.931 Base-Backbone interact. energy: -0.698 local terms energy: -245.062167 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -66.694 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -776.251376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.251376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.170801 (E_RNA) where: Base-Base interactions energy: -538.560 where: short stacking energy: -203.279 Base-Backbone interact. energy: -1.071 local terms energy: -237.539423 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -41.864 tors. eta vs tors. theta energy: -66.633 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: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -732.591922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.591922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.297069 (E_RNA) where: Base-Base interactions energy: -516.508 where: short stacking energy: -219.718 Base-Backbone interact. energy: -0.196 local terms energy: -217.592834 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -59.219 Dist. restrs. and SS energy: 1.705 (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: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -597.876862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.876862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.793894 (E_RNA) where: Base-Base interactions energy: -411.655 where: short stacking energy: -175.464 Base-Backbone interact. energy: 3.347 local terms energy: -198.486527 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 8.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -640.610994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.610994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.861203 (E_RNA) where: Base-Base interactions energy: -451.770 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.972 local terms energy: -189.119423 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -896.821125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.821125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.318304 (E_RNA) where: Base-Base interactions energy: -610.700 where: short stacking energy: -263.892 Base-Backbone interact. energy: -0.108 local terms energy: -287.510741 where: bonds (distance) C4'-P energy: -55.065 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -45.753 tors. eta vs tors. theta energy: -77.701 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -878.415230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.415230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.251059 (E_RNA) where: Base-Base interactions energy: -598.858 where: short stacking energy: -256.945 Base-Backbone interact. energy: -1.322 local terms energy: -280.071633 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -60.077 flat angles P-C4'-P energy: -40.487 tors. eta vs tors. theta energy: -83.000 Dist. restrs. and SS energy: 1.836 (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: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -849.099845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.099845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.942072 (E_RNA) where: Base-Base interactions energy: -585.678 where: short stacking energy: -235.273 Base-Backbone interact. energy: -0.656 local terms energy: -263.608692 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -55.800 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -78.883 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -808.906914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.906914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.080239 (E_RNA) where: Base-Base interactions energy: -549.570 where: short stacking energy: -219.976 Base-Backbone interact. energy: -1.464 local terms energy: -259.046911 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -59.235 flat angles P-C4'-P energy: -43.984 tors. eta vs tors. theta energy: -64.710 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -793.325665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.325665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.597674 (E_RNA) where: Base-Base interactions energy: -547.848 where: short stacking energy: -225.696 Base-Backbone interact. energy: -0.878 local terms energy: -244.871086 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -65.652 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -780.659987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.659987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.913008 (E_RNA) where: Base-Base interactions energy: -549.981 where: short stacking energy: -222.221 Base-Backbone interact. energy: -0.866 local terms energy: -231.065305 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -62.148 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -761.921641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.921641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.343418 (E_RNA) where: Base-Base interactions energy: -525.827 where: short stacking energy: -222.547 Base-Backbone interact. energy: -0.406 local terms energy: -237.111132 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -48.340 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -65.759 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -734.732521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.732521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.724070 (E_RNA) where: Base-Base interactions energy: -509.132 where: short stacking energy: -211.713 Base-Backbone interact. energy: -1.489 local terms energy: -225.103567 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -41.392 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -603.346189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.346189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.381016 (E_RNA) where: Base-Base interactions energy: -419.239 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.140 local terms energy: -189.001720 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -642.611600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.611600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.023313 (E_RNA) where: Base-Base interactions energy: -445.501 where: short stacking energy: -179.144 Base-Backbone interact. energy: 0.507 local terms energy: -202.029572 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -889.638479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.638479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.171371 (E_RNA) where: Base-Base interactions energy: -603.458 where: short stacking energy: -269.372 Base-Backbone interact. energy: -0.536 local terms energy: -287.178213 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -60.052 flat angles C4'-P-C4' energy: -58.343 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -76.790 Dist. restrs. and SS energy: 1.533 (S_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: 474 Temperature: 0.950000 Total energy: -867.662089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.662089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.940304 (E_RNA) where: Base-Base interactions energy: -600.860 where: short stacking energy: -243.934 Base-Backbone interact. energy: 0.905 local terms energy: -269.985145 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -64.975 flat angles P-C4'-P energy: -37.906 tors. eta vs tors. theta energy: -70.596 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -841.335666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.335666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.780247 (E_RNA) where: Base-Base interactions energy: -584.863 where: short stacking energy: -245.115 Base-Backbone interact. energy: -0.037 local terms energy: -256.880341 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -39.890 tors. eta vs tors. theta energy: -69.509 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -838.066415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.066415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.542766 (E_RNA) where: Base-Base interactions energy: -569.908 where: short stacking energy: -235.014 Base-Backbone interact. energy: -1.114 local terms energy: -267.520133 where: bonds (distance) C4'-P energy: -52.114 bonds (distance) P-C4' energy: -54.749 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -72.339 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: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -788.426001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.426001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.872272 (E_RNA) where: Base-Base interactions energy: -538.424 where: short stacking energy: -216.685 Base-Backbone interact. energy: -0.445 local terms energy: -251.002897 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -39.070 tors. eta vs tors. theta energy: -61.617 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -786.293589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.293589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.869798 (E_RNA) where: Base-Base interactions energy: -554.948 where: short stacking energy: -232.921 Base-Backbone interact. energy: -1.320 local terms energy: -231.602319 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -70.581 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -794.185820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.185820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.050318 (E_RNA) where: Base-Base interactions energy: -548.907 where: short stacking energy: -215.616 Base-Backbone interact. energy: -0.230 local terms energy: -246.913683 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -70.840 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -703.555191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.555191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.725855 (E_RNA) where: Base-Base interactions energy: -473.512 where: short stacking energy: -184.649 Base-Backbone interact. energy: -0.471 local terms energy: -230.743060 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -54.382 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -55.098 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -673.282816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.282816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.404702 (E_RNA) where: Base-Base interactions energy: -481.436 where: short stacking energy: -203.313 Base-Backbone interact. energy: -1.551 local terms energy: -193.417316 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 3.122 (S_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: 474 Temperature: 1.350000 Total energy: -589.038542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.038542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.999608 (E_RNA) where: Base-Base interactions energy: -415.959 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.063 local terms energy: -184.976709 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -29.998 Dist. restrs. and SS energy: 11.961 (S_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: 475 Temperature: 0.900000 Total energy: -884.239107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.239107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.765386 (E_RNA) where: Base-Base interactions energy: -605.591 where: short stacking energy: -258.628 Base-Backbone interact. energy: -0.121 local terms energy: -280.053386 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -77.842 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -851.479566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.479566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.994233 (E_RNA) where: Base-Base interactions energy: -587.480 where: short stacking energy: -260.245 Base-Backbone interact. energy: -0.658 local terms energy: -263.856141 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -52.545 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -40.705 tors. eta vs tors. theta energy: -68.458 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -858.212353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.212353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.472360 (E_RNA) where: Base-Base interactions energy: -592.759 where: short stacking energy: -250.803 Base-Backbone interact. energy: -0.626 local terms energy: -267.086965 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -77.741 Dist. restrs. and SS energy: 2.260 (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: 475 Temperature: 1.050000 Total energy: -820.181507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.181507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.237218 (E_RNA) where: Base-Base interactions energy: -570.985 where: short stacking energy: -236.433 Base-Backbone interact. energy: 0.596 local terms energy: -251.848951 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -68.765 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -789.939145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.939145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.658030 (E_RNA) where: Base-Base interactions energy: -537.186 where: short stacking energy: -213.150 Base-Backbone interact. energy: -1.885 local terms energy: -251.587325 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -54.949 flat angles C4'-P-C4' energy: -53.832 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -63.035 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -773.641604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.641604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.931952 (E_RNA) where: Base-Base interactions energy: -536.089 where: short stacking energy: -210.372 Base-Backbone interact. energy: -1.512 local terms energy: -237.331141 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -62.678 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -765.915486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.915486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.171053 (E_RNA) where: Base-Base interactions energy: -511.250 where: short stacking energy: -201.669 Base-Backbone interact. energy: -0.734 local terms energy: -255.187616 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -55.537 flat angles P-C4'-P energy: -39.761 tors. eta vs tors. theta energy: -62.209 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -735.378424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.378424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.696556 (E_RNA) where: Base-Base interactions energy: -504.979 where: short stacking energy: -197.591 Base-Backbone interact. energy: 1.895 local terms energy: -233.612657 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -57.056 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -57.038 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -671.543252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.543252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.412545 (E_RNA) where: Base-Base interactions energy: -458.455 where: short stacking energy: -169.190 Base-Backbone interact. energy: -1.454 local terms energy: -212.504225 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -572.578233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.578233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.395930 (E_RNA) where: Base-Base interactions energy: -381.639 where: short stacking energy: -137.207 Base-Backbone interact. energy: 1.161 local terms energy: -197.917746 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 5.818 (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: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -904.162685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.162685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.898265 (E_RNA) where: Base-Base interactions energy: -622.453 where: short stacking energy: -263.707 Base-Backbone interact. energy: -1.072 local terms energy: -283.374188 where: bonds (distance) C4'-P energy: -50.916 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -60.059 flat angles P-C4'-P energy: -45.549 tors. eta vs tors. theta energy: -81.289 Dist. restrs. and SS energy: 2.736 (S_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: 476 Temperature: 0.950000 Total energy: -852.190707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.190707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.619281 (E_RNA) where: Base-Base interactions energy: -590.693 where: short stacking energy: -231.528 Base-Backbone interact. energy: -0.404 local terms energy: -261.521697 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -43.124 tors. eta vs tors. theta energy: -72.776 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -839.008610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.008610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.712137 (E_RNA) where: Base-Base interactions energy: -582.560 where: short stacking energy: -240.881 Base-Backbone interact. energy: -1.226 local terms energy: -258.926237 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -71.879 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -841.565023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.565023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.625337 (E_RNA) where: Base-Base interactions energy: -577.050 where: short stacking energy: -241.144 Base-Backbone interact. energy: -0.756 local terms energy: -265.819122 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -56.346 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -71.710 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: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -784.084664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.084664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.004525 (E_RNA) where: Base-Base interactions energy: -546.316 where: short stacking energy: -217.621 Base-Backbone interact. energy: -0.451 local terms energy: -238.237392 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -58.668 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -60.732 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -769.739191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.739191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.251196 (E_RNA) where: Base-Base interactions energy: -537.294 where: short stacking energy: -209.112 Base-Backbone interact. energy: 5.232 local terms energy: -238.188894 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -56.346 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -55.318 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: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -754.329888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.329888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.798706 (E_RNA) where: Base-Base interactions energy: -530.180 where: short stacking energy: -214.141 Base-Backbone interact. energy: -0.921 local terms energy: -223.698166 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -56.617 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: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -738.713348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.713348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.709739 (E_RNA) where: Base-Base interactions energy: -533.378 where: short stacking energy: -203.729 Base-Backbone interact. energy: -0.246 local terms energy: -206.086206 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -60.070 Dist. restrs. and SS energy: 0.996 (S_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: 476 Temperature: 1.300000 Total energy: -657.600921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.600921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.178432 (E_RNA) where: Base-Base interactions energy: -459.541 where: short stacking energy: -176.143 Base-Backbone interact. energy: -0.660 local terms energy: -198.977179 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -557.968930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.968930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.895475 (E_RNA) where: Base-Base interactions energy: -372.605 where: short stacking energy: -144.905 Base-Backbone interact. energy: -1.933 local terms energy: -199.357785 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 15.927 (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: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -891.610404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.610404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.970410 (E_RNA) where: Base-Base interactions energy: -610.912 where: short stacking energy: -251.953 Base-Backbone interact. energy: -1.436 local terms energy: -280.622318 where: bonds (distance) C4'-P energy: -53.563 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -64.146 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -75.528 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -853.700657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.700657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.636295 (E_RNA) where: Base-Base interactions energy: -601.132 where: short stacking energy: -243.698 Base-Backbone interact. energy: 0.802 local terms energy: -254.306894 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -66.850 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -828.011942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.011942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.156702 (E_RNA) where: Base-Base interactions energy: -591.949 where: short stacking energy: -240.029 Base-Backbone interact. energy: -0.963 local terms energy: -236.244162 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -62.329 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: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -830.299635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.299635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.797720 (E_RNA) where: Base-Base interactions energy: -574.915 where: short stacking energy: -237.920 Base-Backbone interact. energy: -2.476 local terms energy: -253.407075 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -71.289 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: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -797.908295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.908295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.681928 (E_RNA) where: Base-Base interactions energy: -546.493 where: short stacking energy: -232.950 Base-Backbone interact. energy: -1.084 local terms energy: -251.104906 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -54.159 flat angles C4'-P-C4' energy: -52.947 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -62.771 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: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -785.799727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.799727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.255682 (E_RNA) where: Base-Base interactions energy: -545.677 where: short stacking energy: -213.540 Base-Backbone interact. energy: -0.630 local terms energy: -241.948908 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -65.243 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -741.607556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.607556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.932057 (E_RNA) where: Base-Base interactions energy: -519.573 where: short stacking energy: -207.581 Base-Backbone interact. energy: 0.605 local terms energy: -222.964755 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -61.735 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -724.369705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.369705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.128724 (E_RNA) where: Base-Base interactions energy: -515.975 where: short stacking energy: -209.349 Base-Backbone interact. energy: -0.418 local terms energy: -209.735560 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -60.567 Dist. restrs. and SS energy: 1.759 (S_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: 477 Temperature: 1.300000 Total energy: -652.888054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.888054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.392979 (E_RNA) where: Base-Base interactions energy: -469.245 where: short stacking energy: -189.257 Base-Backbone interact. energy: 0.658 local terms energy: -187.805324 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -596.076497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.076497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.536295 (E_RNA) where: Base-Base interactions energy: -428.956 where: short stacking energy: -152.925 Base-Backbone interact. energy: 0.018 local terms energy: -170.597553 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -31.678 Dist. restrs. and SS energy: 3.460 (S_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: 478 Temperature: 0.900000 Total energy: -879.954623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.954623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.093623 (E_RNA) where: Base-Base interactions energy: -594.475 where: short stacking energy: -258.223 Base-Backbone interact. energy: -0.117 local terms energy: -285.501839 where: bonds (distance) C4'-P energy: -57.600 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -82.677 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: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -873.870675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.870675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.190126 (E_RNA) where: Base-Base interactions energy: -593.421 where: short stacking energy: -246.317 Base-Backbone interact. energy: -0.477 local terms energy: -281.292317 where: bonds (distance) C4'-P energy: -56.714 bonds (distance) P-C4' energy: -52.753 flat angles C4'-P-C4' energy: -59.174 flat angles P-C4'-P energy: -44.449 tors. eta vs tors. theta energy: -68.203 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -833.955943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.955943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.003949 (E_RNA) where: Base-Base interactions energy: -588.385 where: short stacking energy: -245.558 Base-Backbone interact. energy: 0.101 local terms energy: -247.719199 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -46.660 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -68.312 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -798.746257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.746257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.093604 (E_RNA) where: Base-Base interactions energy: -554.944 where: short stacking energy: -220.865 Base-Backbone interact. energy: -0.760 local terms energy: -243.389193 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -62.262 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: 478 Temperature: 1.100000 Total energy: -784.026493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.026493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.201428 (E_RNA) where: Base-Base interactions energy: -545.708 where: short stacking energy: -216.176 Base-Backbone interact. energy: 0.546 local terms energy: -240.039566 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -57.262 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -58.439 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -782.563573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.563573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.672152 (E_RNA) where: Base-Base interactions energy: -537.589 where: short stacking energy: -216.367 Base-Backbone interact. energy: -0.506 local terms energy: -244.576943 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -57.026 flat angles P-C4'-P energy: -39.464 tors. eta vs tors. theta energy: -61.773 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: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -748.511757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.511757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.357718 (E_RNA) where: Base-Base interactions energy: -515.113 where: short stacking energy: -208.001 Base-Backbone interact. energy: -0.811 local terms energy: -235.434038 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -59.543 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -698.879757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.879757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.841127 (E_RNA) where: Base-Base interactions energy: -503.965 where: short stacking energy: -200.165 Base-Backbone interact. energy: -0.630 local terms energy: -195.245754 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -54.954 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -53.606 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: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -670.564276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.564276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.533309 (E_RNA) where: Base-Base interactions energy: -466.391 where: short stacking energy: -192.084 Base-Backbone interact. energy: 0.461 local terms energy: -208.603169 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -46.030 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: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -614.671351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.671351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.711512 (E_RNA) where: Base-Base interactions energy: -439.219 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.573 local terms energy: -178.919010 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 4.040 (S_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: 479 Temperature: 0.900000 Total energy: -883.167888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.167888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.514738 (E_RNA) where: Base-Base interactions energy: -599.272 where: short stacking energy: -254.584 Base-Backbone interact. energy: -0.570 local terms energy: -284.673125 where: bonds (distance) C4'-P energy: -54.146 bonds (distance) P-C4' energy: -54.787 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -80.052 Dist. restrs. and SS energy: 1.347 (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: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -864.390742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.390742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.478416 (E_RNA) where: Base-Base interactions energy: -593.440 where: short stacking energy: -235.739 Base-Backbone interact. energy: -0.489 local terms energy: -271.549824 where: bonds (distance) C4'-P energy: -56.255 bonds (distance) P-C4' energy: -54.717 flat angles C4'-P-C4' energy: -58.640 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -66.426 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -837.756374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.756374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.092509 (E_RNA) where: Base-Base interactions energy: -584.125 where: short stacking energy: -245.156 Base-Backbone interact. energy: -0.198 local terms energy: -254.769146 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -69.045 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -819.294192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.294192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.100898 (E_RNA) where: Base-Base interactions energy: -571.833 where: short stacking energy: -227.148 Base-Backbone interact. energy: -1.321 local terms energy: -247.947177 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -66.747 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: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -789.612548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.612548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.217452 (E_RNA) where: Base-Base interactions energy: -556.023 where: short stacking energy: -218.102 Base-Backbone interact. energy: -0.936 local terms energy: -235.258913 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -61.375 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -781.237201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.237201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.418333 (E_RNA) where: Base-Base interactions energy: -539.777 where: short stacking energy: -216.839 Base-Backbone interact. energy: -0.954 local terms energy: -241.686720 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -58.963 Dist. restrs. and SS energy: 1.181 (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: 479 Temperature: 1.200000 Total energy: -740.827799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.827799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.753871 (E_RNA) where: Base-Base interactions energy: -518.284 where: short stacking energy: -204.717 Base-Backbone interact. energy: -0.735 local terms energy: -222.734971 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -49.796 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -57.303 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: 479 Temperature: 1.250000 Total energy: -744.774308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.774308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.132299 (E_RNA) where: Base-Base interactions energy: -520.169 where: short stacking energy: -208.252 Base-Backbone interact. energy: -1.107 local terms energy: -224.855443 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -55.169 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -641.708298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.708298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.487813 (E_RNA) where: Base-Base interactions energy: -451.666 where: short stacking energy: -177.459 Base-Backbone interact. energy: 1.233 local terms energy: -194.054448 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -591.255713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.255713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.722306 (E_RNA) where: Base-Base interactions energy: -425.174 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.588 local terms energy: -176.959592 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 11.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -885.394011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.394011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.448655 (E_RNA) where: Base-Base interactions energy: -612.795 where: short stacking energy: -261.584 Base-Backbone interact. energy: -0.325 local terms energy: -273.328523 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -53.728 flat angles P-C4'-P energy: -42.560 tors. eta vs tors. theta energy: -75.353 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: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -874.152319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.152319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.693901 (E_RNA) where: Base-Base interactions energy: -600.200 where: short stacking energy: -253.564 Base-Backbone interact. energy: -1.117 local terms energy: -274.376318 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -58.892 flat angles C4'-P-C4' energy: -62.082 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -75.204 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -826.542836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.542836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.662092 (E_RNA) where: Base-Base interactions energy: -576.035 where: short stacking energy: -239.912 Base-Backbone interact. energy: -0.101 local terms energy: -252.526108 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -61.753 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -801.802933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.802933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.066243 (E_RNA) where: Base-Base interactions energy: -550.198 where: short stacking energy: -213.166 Base-Backbone interact. energy: -0.455 local terms energy: -253.412717 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -59.203 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -39.930 tors. eta vs tors. theta energy: -60.129 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -791.384897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.384897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.826199 (E_RNA) where: Base-Base interactions energy: -546.827 where: short stacking energy: -226.298 Base-Backbone interact. energy: -1.068 local terms energy: -245.931268 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -53.865 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -65.890 Dist. restrs. and SS energy: 2.441 (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: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -780.847159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.847159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.117301 (E_RNA) where: Base-Base interactions energy: -540.879 where: short stacking energy: -228.378 Base-Backbone interact. energy: -0.371 local terms energy: -240.868053 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -69.312 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: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -747.158899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.158899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.812360 (E_RNA) where: Base-Base interactions energy: -523.485 where: short stacking energy: -211.057 Base-Backbone interact. energy: -0.327 local terms energy: -223.999814 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -57.548 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: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -741.991463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.991463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.320681 (E_RNA) where: Base-Base interactions energy: -532.325 where: short stacking energy: -210.195 Base-Backbone interact. energy: 0.336 local terms energy: -210.331745 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -54.537 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -661.247855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.247855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.097002 (E_RNA) where: Base-Base interactions energy: -447.131 where: short stacking energy: -177.540 Base-Backbone interact. energy: -1.092 local terms energy: -219.874124 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -580.613230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.613230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.218769 (E_RNA) where: Base-Base interactions energy: -410.605 where: short stacking energy: -172.169 Base-Backbone interact. energy: 1.784 local terms energy: -180.398233 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -884.974513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.974513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.562005 (E_RNA) where: Base-Base interactions energy: -598.798 where: short stacking energy: -253.896 Base-Backbone interact. energy: -0.022 local terms energy: -286.741600 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -58.888 flat angles C4'-P-C4' energy: -58.636 flat angles P-C4'-P energy: -42.277 tors. eta vs tors. theta energy: -77.153 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: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -873.124366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.124366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.599206 (E_RNA) where: Base-Base interactions energy: -606.042 where: short stacking energy: -260.032 Base-Backbone interact. energy: 1.435 local terms energy: -268.992135 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -57.248 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -76.719 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -837.153760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.153760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.636886 (E_RNA) where: Base-Base interactions energy: -576.459 where: short stacking energy: -227.734 Base-Backbone interact. energy: -0.144 local terms energy: -263.034241 where: bonds (distance) C4'-P energy: -54.352 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -55.602 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -69.792 Dist. restrs. and SS energy: 2.483 (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: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -819.620007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.620007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.767703 (E_RNA) where: Base-Base interactions energy: -585.403 where: short stacking energy: -244.587 Base-Backbone interact. energy: -0.134 local terms energy: -235.230245 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -60.002 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -817.058454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.058454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.324479 (E_RNA) where: Base-Base interactions energy: -548.482 where: short stacking energy: -213.059 Base-Backbone interact. energy: -0.118 local terms energy: -269.724212 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -59.830 flat angles P-C4'-P energy: -42.102 tors. eta vs tors. theta energy: -70.608 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -768.956538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.956538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.575475 (E_RNA) where: Base-Base interactions energy: -530.412 where: short stacking energy: -208.870 Base-Backbone interact. energy: -1.015 local terms energy: -239.149016 where: bonds (distance) C4'-P energy: -49.570 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -56.681 Dist. restrs. and SS energy: 1.619 (S_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: 481 Temperature: 1.200000 Total energy: -754.563541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.563541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.317259 (E_RNA) where: Base-Base interactions energy: -525.280 where: short stacking energy: -201.398 Base-Backbone interact. energy: -1.148 local terms energy: -228.888762 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -38.544 tors. eta vs tors. theta energy: -54.903 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: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -739.284809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.284809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.164534 (E_RNA) where: Base-Base interactions energy: -508.934 where: short stacking energy: -207.331 Base-Backbone interact. energy: -0.464 local terms energy: -230.766117 where: bonds (distance) C4'-P energy: -49.437 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -56.376 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -671.011001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.011001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.532685 (E_RNA) where: Base-Base interactions energy: -479.817 where: short stacking energy: -184.147 Base-Backbone interact. energy: -0.507 local terms energy: -192.208581 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -593.339903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.339903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.359355 (E_RNA) where: Base-Base interactions energy: -416.244 where: short stacking energy: -149.208 Base-Backbone interact. energy: -0.109 local terms energy: -188.005965 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 11.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -878.327118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.327118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.838203 (E_RNA) where: Base-Base interactions energy: -593.719 where: short stacking energy: -258.004 Base-Backbone interact. energy: -1.032 local terms energy: -284.086927 where: bonds (distance) C4'-P energy: -53.041 bonds (distance) P-C4' energy: -53.215 flat angles C4'-P-C4' energy: -60.144 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -76.986 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -842.228991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.228991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.619875 (E_RNA) where: Base-Base interactions energy: -579.611 where: short stacking energy: -242.367 Base-Backbone interact. energy: -1.692 local terms energy: -261.316850 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -59.424 flat angles P-C4'-P energy: -45.221 tors. eta vs tors. theta energy: -64.755 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: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -840.065083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.065083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.659369 (E_RNA) where: Base-Base interactions energy: -582.830 where: short stacking energy: -242.168 Base-Backbone interact. energy: -2.690 local terms energy: -256.138794 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -56.569 flat angles P-C4'-P energy: -38.289 tors. eta vs tors. theta energy: -68.734 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -822.370902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.370902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.127835 (E_RNA) where: Base-Base interactions energy: -580.126 where: short stacking energy: -246.881 Base-Backbone interact. energy: -0.252 local terms energy: -242.749760 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -71.627 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -799.472991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.472991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.511919 (E_RNA) where: Base-Base interactions energy: -542.904 where: short stacking energy: -205.523 Base-Backbone interact. energy: -0.929 local terms energy: -256.679205 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -56.690 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -60.827 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -776.356419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.356419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.165490 (E_RNA) where: Base-Base interactions energy: -533.809 where: short stacking energy: -213.343 Base-Backbone interact. energy: 0.308 local terms energy: -244.664542 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -69.933 Dist. restrs. and SS energy: 1.809 (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: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -749.272858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.272858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.216740 (E_RNA) where: Base-Base interactions energy: -517.830 where: short stacking energy: -214.765 Base-Backbone interact. energy: -0.912 local terms energy: -231.474856 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -58.835 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -58.334 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: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -739.503415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.503415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.099772 (E_RNA) where: Base-Base interactions energy: -522.130 where: short stacking energy: -203.953 Base-Backbone interact. energy: -1.045 local terms energy: -220.924385 where: bonds (distance) C4'-P energy: -54.221 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -54.503 Dist. restrs. and SS energy: 4.596 (S_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: 482 Temperature: 1.300000 Total energy: -677.294950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.294950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.120769 (E_RNA) where: Base-Base interactions energy: -463.978 where: short stacking energy: -172.759 Base-Backbone interact. energy: -1.599 local terms energy: -216.544282 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -600.356258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.356258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.027094 (E_RNA) where: Base-Base interactions energy: -414.294 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.231 local terms energy: -196.501704 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 10.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -879.342254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.342254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.728465 (E_RNA) where: Base-Base interactions energy: -589.551 where: short stacking energy: -248.361 Base-Backbone interact. energy: 1.333 local terms energy: -291.510222 where: bonds (distance) C4'-P energy: -53.102 bonds (distance) P-C4' energy: -60.946 flat angles C4'-P-C4' energy: -59.328 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -76.568 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: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -860.794268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.794268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.493546 (E_RNA) where: Base-Base interactions energy: -594.118 where: short stacking energy: -245.188 Base-Backbone interact. energy: -0.920 local terms energy: -266.455649 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -56.353 flat angles P-C4'-P energy: -40.273 tors. eta vs tors. theta energy: -71.184 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -815.390309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.390309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.750668 (E_RNA) where: Base-Base interactions energy: -555.236 where: short stacking energy: -237.377 Base-Backbone interact. energy: -0.829 local terms energy: -259.685476 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -55.115 flat angles C4'-P-C4' energy: -53.268 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -67.341 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: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -828.358909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.358909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.375174 (E_RNA) where: Base-Base interactions energy: -575.523 where: short stacking energy: -221.411 Base-Backbone interact. energy: 1.964 local terms energy: -256.816625 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -65.659 Dist. restrs. and SS energy: 2.016 (S_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: 483 Temperature: 1.100000 Total energy: -796.669050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.669050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.200795 (E_RNA) where: Base-Base interactions energy: -554.396 where: short stacking energy: -225.457 Base-Backbone interact. energy: -0.402 local terms energy: -242.403112 where: bonds (distance) C4'-P energy: -55.065 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -64.064 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: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -771.208944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.208944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.522045 (E_RNA) where: Base-Base interactions energy: -534.494 where: short stacking energy: -205.074 Base-Backbone interact. energy: 0.835 local terms energy: -239.862981 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -61.662 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: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -746.189851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.189851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.816021 (E_RNA) where: Base-Base interactions energy: -523.574 where: short stacking energy: -214.690 Base-Backbone interact. energy: -0.159 local terms energy: -223.082709 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -55.919 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: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -691.579074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.579074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.226761 (E_RNA) where: Base-Base interactions energy: -474.935 where: short stacking energy: -191.274 Base-Backbone interact. energy: -0.512 local terms energy: -222.779923 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 6.648 (S_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: 483 Temperature: 1.300000 Total energy: -720.332536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.332536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.577643 (E_RNA) where: Base-Base interactions energy: -503.651 where: short stacking energy: -184.988 Base-Backbone interact. energy: -0.540 local terms energy: -217.386859 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 1.245 (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: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -610.773812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.773812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.848397 (E_RNA) where: Base-Base interactions energy: -432.592 where: short stacking energy: -162.338 Base-Backbone interact. energy: -0.816 local terms energy: -184.440414 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 7.075 (S_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: 484 Temperature: 0.900000 Total energy: -888.446884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.446884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.600002 (E_RNA) where: Base-Base interactions energy: -602.062 where: short stacking energy: -265.945 Base-Backbone interact. energy: 0.010 local terms energy: -287.548497 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -58.914 flat angles P-C4'-P energy: -47.950 tors. eta vs tors. theta energy: -77.708 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -849.906069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.906069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.256579 (E_RNA) where: Base-Base interactions energy: -584.561 where: short stacking energy: -235.824 Base-Backbone interact. energy: -0.380 local terms energy: -265.314766 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -41.796 tors. eta vs tors. theta energy: -62.921 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -839.165180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.165180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.170306 (E_RNA) where: Base-Base interactions energy: -608.030 where: short stacking energy: -258.600 Base-Backbone interact. energy: -0.542 local terms energy: -231.598951 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -56.454 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -61.621 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -810.970495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.970495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.026848 (E_RNA) where: Base-Base interactions energy: -539.300 where: short stacking energy: -225.896 Base-Backbone interact. energy: -0.820 local terms energy: -271.906055 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -58.756 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -43.055 tors. eta vs tors. theta energy: -67.329 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -802.206267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.206267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.447363 (E_RNA) where: Base-Base interactions energy: -561.794 where: short stacking energy: -231.376 Base-Backbone interact. energy: -0.412 local terms energy: -241.241272 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -58.763 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -62.075 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -792.580482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.580482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.220114 (E_RNA) where: Base-Base interactions energy: -552.647 where: short stacking energy: -216.091 Base-Backbone interact. energy: 0.411 local terms energy: -240.984187 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -70.955 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -733.498356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.498356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.640341 (E_RNA) where: Base-Base interactions energy: -521.014 where: short stacking energy: -212.151 Base-Backbone interact. energy: 0.916 local terms energy: -215.542273 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -58.479 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -703.871385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.871385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.048565 (E_RNA) where: Base-Base interactions energy: -488.475 where: short stacking energy: -197.210 Base-Backbone interact. energy: 0.139 local terms energy: -220.712456 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -52.840 Dist. restrs. and SS energy: 5.177 (S_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: 484 Temperature: 1.300000 Total energy: -748.126087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.126087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.731645 (E_RNA) where: Base-Base interactions energy: -525.063 where: short stacking energy: -196.558 Base-Backbone interact. energy: -0.561 local terms energy: -224.107724 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -53.752 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -612.691364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.691364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.415840 (E_RNA) where: Base-Base interactions energy: -416.105 where: short stacking energy: -148.018 Base-Backbone interact. energy: 1.054 local terms energy: -202.364955 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -55.489 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -887.141372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.141372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.299533 (E_RNA) where: Base-Base interactions energy: -597.322 where: short stacking energy: -256.227 Base-Backbone interact. energy: 0.273 local terms energy: -291.250465 where: bonds (distance) C4'-P energy: -56.912 bonds (distance) P-C4' energy: -52.539 flat angles C4'-P-C4' energy: -56.797 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -80.315 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: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -853.818994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.818994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.397921 (E_RNA) where: Base-Base interactions energy: -593.569 where: short stacking energy: -246.415 Base-Backbone interact. energy: 1.332 local terms energy: -262.161036 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -44.440 tors. eta vs tors. theta energy: -68.961 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -843.109895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.109895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.264524 (E_RNA) where: Base-Base interactions energy: -591.744 where: short stacking energy: -242.540 Base-Backbone interact. energy: 0.861 local terms energy: -254.381093 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -73.937 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: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -806.199732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.199732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.786100 (E_RNA) where: Base-Base interactions energy: -546.654 where: short stacking energy: -224.127 Base-Backbone interact. energy: 0.266 local terms energy: -260.398116 where: bonds (distance) C4'-P energy: -58.306 bonds (distance) P-C4' energy: -53.281 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -72.155 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: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -798.563719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.563719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.625483 (E_RNA) where: Base-Base interactions energy: -553.138 where: short stacking energy: -234.923 Base-Backbone interact. energy: 2.770 local terms energy: -249.257738 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -55.999 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -68.675 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -769.320862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.320862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.220802 (E_RNA) where: Base-Base interactions energy: -525.282 where: short stacking energy: -208.615 Base-Backbone interact. energy: -1.116 local terms energy: -243.822350 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -64.917 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -754.338870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.338870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.268805 (E_RNA) where: Base-Base interactions energy: -521.859 where: short stacking energy: -216.802 Base-Backbone interact. energy: -0.227 local terms energy: -233.183120 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -65.894 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -721.209281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.209281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.198901 (E_RNA) where: Base-Base interactions energy: -496.812 where: short stacking energy: -202.495 Base-Backbone interact. energy: -0.701 local terms energy: -226.685829 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -55.106 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -56.358 Dist. restrs. and SS energy: 2.990 (S_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: 485 Temperature: 1.300000 Total energy: -739.092063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.092063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.558551 (E_RNA) where: Base-Base interactions energy: -521.287 where: short stacking energy: -209.301 Base-Backbone interact. energy: 0.464 local terms energy: -219.734997 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -63.262 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -617.817240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.817240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.714256 (E_RNA) where: Base-Base interactions energy: -447.027 where: short stacking energy: -180.437 Base-Backbone interact. energy: -1.935 local terms energy: -178.752622 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 9.897 (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: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -884.871268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.871268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.525879 (E_RNA) where: Base-Base interactions energy: -595.132 where: short stacking energy: -255.372 Base-Backbone interact. energy: -0.135 local terms energy: -290.258982 where: bonds (distance) C4'-P energy: -52.462 bonds (distance) P-C4' energy: -53.792 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -49.255 tors. eta vs tors. theta energy: -80.978 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -850.335596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.335596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.530426 (E_RNA) where: Base-Base interactions energy: -580.269 where: short stacking energy: -250.180 Base-Backbone interact. energy: -0.196 local terms energy: -272.065209 where: bonds (distance) C4'-P energy: -53.205 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -59.913 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -73.743 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -818.746875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.746875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.900167 (E_RNA) where: Base-Base interactions energy: -565.571 where: short stacking energy: -226.358 Base-Backbone interact. energy: -0.998 local terms energy: -253.332050 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -58.488 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -63.458 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -807.304217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.304217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.742743 (E_RNA) where: Base-Base interactions energy: -545.378 where: short stacking energy: -218.427 Base-Backbone interact. energy: -0.602 local terms energy: -261.762322 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -68.765 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -800.446680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.446680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.479009 (E_RNA) where: Base-Base interactions energy: -559.286 where: short stacking energy: -235.101 Base-Backbone interact. energy: -0.554 local terms energy: -241.638956 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -59.220 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: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -800.062021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.062021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.925988 (E_RNA) where: Base-Base interactions energy: -558.630 where: short stacking energy: -222.354 Base-Backbone interact. energy: -0.499 local terms energy: -242.797254 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -51.532 flat angles C4'-P-C4' energy: -56.232 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -67.939 Dist. restrs. and SS energy: 1.864 (S_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: 486 Temperature: 1.200000 Total energy: -782.360423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.360423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.114215 (E_RNA) where: Base-Base interactions energy: -537.411 where: short stacking energy: -215.061 Base-Backbone interact. energy: -0.366 local terms energy: -246.337926 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -55.060 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -65.791 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: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -690.965313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.965313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.771439 (E_RNA) where: Base-Base interactions energy: -483.104 where: short stacking energy: -181.500 Base-Backbone interact. energy: -2.336 local terms energy: -206.331228 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -615.949923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.949923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.347130 (E_RNA) where: Base-Base interactions energy: -417.577 where: short stacking energy: -175.710 Base-Backbone interact. energy: -0.357 local terms energy: -205.412241 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 7.397 (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: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -703.302974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.302974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.883715 (E_RNA) where: Base-Base interactions energy: -502.951 where: short stacking energy: -192.600 Base-Backbone interact. energy: 1.135 local terms energy: -202.068412 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -57.676 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -883.088793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.088793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.519271 (E_RNA) where: Base-Base interactions energy: -607.311 where: short stacking energy: -263.433 Base-Backbone interact. energy: -0.386 local terms energy: -275.822650 where: bonds (distance) C4'-P energy: -55.708 bonds (distance) P-C4' energy: -55.812 flat angles C4'-P-C4' energy: -55.568 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -76.491 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: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -858.100660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.100660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.573149 (E_RNA) where: Base-Base interactions energy: -594.295 where: short stacking energy: -249.491 Base-Backbone interact. energy: -1.991 local terms energy: -263.287220 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -41.142 tors. eta vs tors. theta energy: -67.158 Dist. restrs. and SS energy: 1.472 (S_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: 487 Temperature: 1.000000 Total energy: -845.146292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.146292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.712844 (E_RNA) where: Base-Base interactions energy: -584.878 where: short stacking energy: -225.401 Base-Backbone interact. energy: -1.543 local terms energy: -259.291193 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -43.105 tors. eta vs tors. theta energy: -63.979 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: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -802.736167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.736167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.386460 (E_RNA) where: Base-Base interactions energy: -554.180 where: short stacking energy: -229.510 Base-Backbone interact. energy: -1.450 local terms energy: -248.756359 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -64.467 Dist. restrs. and SS energy: 1.650 (S_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: 487 Temperature: 1.100000 Total energy: -791.732114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.732114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.526326 (E_RNA) where: Base-Base interactions energy: -541.742 where: short stacking energy: -213.103 Base-Backbone interact. energy: -0.235 local terms energy: -250.549269 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -66.147 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: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -771.097142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.097142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.774365 (E_RNA) where: Base-Base interactions energy: -539.013 where: short stacking energy: -227.153 Base-Backbone interact. energy: 0.856 local terms energy: -235.617024 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -66.318 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -752.986110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.986110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.556045 (E_RNA) where: Base-Base interactions energy: -532.444 where: short stacking energy: -211.627 Base-Backbone interact. energy: -1.747 local terms energy: -219.364483 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -41.765 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -708.728550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.728550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.207119 (E_RNA) where: Base-Base interactions energy: -498.904 where: short stacking energy: -207.706 Base-Backbone interact. energy: -0.221 local terms energy: -214.081923 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -61.534 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -620.601931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.601931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.103450 (E_RNA) where: Base-Base interactions energy: -438.545 where: short stacking energy: -178.771 Base-Backbone interact. energy: -1.645 local terms energy: -189.914051 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 9.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -693.568458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.568458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.494165 (E_RNA) where: Base-Base interactions energy: -468.956 where: short stacking energy: -184.411 Base-Backbone interact. energy: -0.978 local terms energy: -225.559911 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -56.576 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: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -880.947531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.947531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.489389 (E_RNA) where: Base-Base interactions energy: -599.488 where: short stacking energy: -266.053 Base-Backbone interact. energy: -0.113 local terms energy: -281.888354 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -60.256 flat angles P-C4'-P energy: -46.183 tors. eta vs tors. theta energy: -78.229 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -850.467723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.467723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.664758 (E_RNA) where: Base-Base interactions energy: -583.776 where: short stacking energy: -231.940 Base-Backbone interact. energy: -1.324 local terms energy: -266.565488 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -54.067 flat angles C4'-P-C4' energy: -53.022 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -71.007 Dist. restrs. and SS energy: 1.197 (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: 488 Temperature: 1.000000 Total energy: -844.133119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.133119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.246030 (E_RNA) where: Base-Base interactions energy: -579.952 where: short stacking energy: -233.815 Base-Backbone interact. energy: -0.561 local terms energy: -264.733231 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -60.610 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -62.529 Dist. restrs. and SS energy: 1.113 (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: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -835.515865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.515865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.124841 (E_RNA) where: Base-Base interactions energy: -584.789 where: short stacking energy: -237.916 Base-Backbone interact. energy: 1.874 local terms energy: -253.209991 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -44.138 tors. eta vs tors. theta energy: -70.568 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: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -781.921700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.921700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.473586 (E_RNA) where: Base-Base interactions energy: -542.102 where: short stacking energy: -233.761 Base-Backbone interact. energy: -0.209 local terms energy: -240.162380 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -66.193 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -765.932901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.932901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.776677 (E_RNA) where: Base-Base interactions energy: -533.721 where: short stacking energy: -221.217 Base-Backbone interact. energy: -0.730 local terms energy: -232.325604 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -58.725 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -747.872569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.872569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.225274 (E_RNA) where: Base-Base interactions energy: -515.021 where: short stacking energy: -207.319 Base-Backbone interact. energy: -0.928 local terms energy: -232.275480 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -56.909 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -54.548 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -695.376694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.376694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.314203 (E_RNA) where: Base-Base interactions energy: -494.552 where: short stacking energy: -195.391 Base-Backbone interact. energy: -1.399 local terms energy: -200.363231 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -52.924 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: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -724.422069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.422069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.937323 (E_RNA) where: Base-Base interactions energy: -496.022 where: short stacking energy: -192.058 Base-Backbone interact. energy: 0.823 local terms energy: -230.738514 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -623.859360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.859360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.974507 (E_RNA) where: Base-Base interactions energy: -451.191 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.287 local terms energy: -174.496192 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 2.115 (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: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -883.674538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.674538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.186074 (E_RNA) where: Base-Base interactions energy: -609.273 where: short stacking energy: -264.845 Base-Backbone interact. energy: -0.052 local terms energy: -274.860650 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -55.612 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -76.567 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: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -829.471079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.471079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.834465 (E_RNA) where: Base-Base interactions energy: -561.109 where: short stacking energy: -219.076 Base-Backbone interact. energy: -0.992 local terms energy: -267.733793 where: bonds (distance) C4'-P energy: -52.967 bonds (distance) P-C4' energy: -56.429 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -42.423 tors. eta vs tors. theta energy: -66.630 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: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -826.510676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.510676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.551366 (E_RNA) where: Base-Base interactions energy: -576.307 where: short stacking energy: -245.001 Base-Backbone interact. energy: -0.775 local terms energy: -251.469518 where: bonds (distance) C4'-P energy: -51.870 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -74.166 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -832.706852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.706852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.422459 (E_RNA) where: Base-Base interactions energy: -571.582 where: short stacking energy: -254.946 Base-Backbone interact. energy: -0.122 local terms energy: -262.718141 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -67.465 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -774.701659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.701659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.281397 (E_RNA) where: Base-Base interactions energy: -559.872 where: short stacking energy: -223.202 Base-Backbone interact. energy: -0.248 local terms energy: -215.161811 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -62.622 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -781.212261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.212261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.965352 (E_RNA) where: Base-Base interactions energy: -548.844 where: short stacking energy: -216.500 Base-Backbone interact. energy: 0.221 local terms energy: -233.342861 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -61.777 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: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -759.018350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.018350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.325038 (E_RNA) where: Base-Base interactions energy: -542.309 where: short stacking energy: -210.157 Base-Backbone interact. energy: 1.675 local terms energy: -218.690860 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -55.609 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -711.076041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.076041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.029926 (E_RNA) where: Base-Base interactions energy: -494.968 where: short stacking energy: -182.371 Base-Backbone interact. energy: 2.107 local terms energy: -219.168926 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -50.389 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: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -670.922063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.922063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.572818 (E_RNA) where: Base-Base interactions energy: -482.817 where: short stacking energy: -175.485 Base-Backbone interact. energy: -1.504 local terms energy: -187.251555 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -625.548368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.548368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.340275 (E_RNA) where: Base-Base interactions energy: -443.343 where: short stacking energy: -157.789 Base-Backbone interact. energy: -1.827 local terms energy: -184.170466 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -885.559757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.559757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.931175 (E_RNA) where: Base-Base interactions energy: -603.484 where: short stacking energy: -245.114 Base-Backbone interact. energy: -0.938 local terms energy: -281.508544 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -56.379 flat angles C4'-P-C4' energy: -60.912 flat angles P-C4'-P energy: -42.583 tors. eta vs tors. theta energy: -74.192 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: 490 Temperature: 0.950000 Total energy: -845.862579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.862579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.710891 (E_RNA) where: Base-Base interactions energy: -577.583 where: short stacking energy: -244.728 Base-Backbone interact. energy: -2.797 local terms energy: -266.330824 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -58.755 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -66.627 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -855.261544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.261544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.092076 (E_RNA) where: Base-Base interactions energy: -599.092 where: short stacking energy: -250.551 Base-Backbone interact. energy: -0.233 local terms energy: -257.767582 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -55.322 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -43.828 tors. eta vs tors. theta energy: -69.140 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -818.917322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.917322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.192330 (E_RNA) where: Base-Base interactions energy: -575.889 where: short stacking energy: -238.458 Base-Backbone interact. energy: 1.513 local terms energy: -245.816034 where: bonds (distance) C4'-P energy: -47.354 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -77.078 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -806.963806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.963806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.040596 (E_RNA) where: Base-Base interactions energy: -552.447 where: short stacking energy: -215.736 Base-Backbone interact. energy: 0.194 local terms energy: -255.787465 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -41.295 tors. eta vs tors. theta energy: -63.528 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -757.566950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.566950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.514834 (E_RNA) where: Base-Base interactions energy: -518.009 where: short stacking energy: -220.807 Base-Backbone interact. energy: 2.639 local terms energy: -243.144948 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -53.743 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -65.894 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -760.652947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.652947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.120736 (E_RNA) where: Base-Base interactions energy: -525.048 where: short stacking energy: -221.131 Base-Backbone interact. energy: -0.803 local terms energy: -236.269794 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -54.561 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -66.194 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -725.706555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.706555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.581455 (E_RNA) where: Base-Base interactions energy: -514.148 where: short stacking energy: -202.709 Base-Backbone interact. energy: 0.354 local terms energy: -212.786566 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -59.797 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: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -648.983955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.983955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.385463 (E_RNA) where: Base-Base interactions energy: -447.168 where: short stacking energy: -178.904 Base-Backbone interact. energy: -1.259 local terms energy: -206.958290 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 6.402 (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: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -658.590083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.590083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.294308 (E_RNA) where: Base-Base interactions energy: -477.629 where: short stacking energy: -175.279 Base-Backbone interact. energy: 0.056 local terms energy: -181.720865 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -892.051246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.051246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.774378 (E_RNA) where: Base-Base interactions energy: -613.445 where: short stacking energy: -265.950 Base-Backbone interact. energy: -1.508 local terms energy: -277.821283 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -44.506 tors. eta vs tors. theta energy: -86.145 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -873.840237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.840237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.506812 (E_RNA) where: Base-Base interactions energy: -591.951 where: short stacking energy: -251.877 Base-Backbone interact. energy: -0.993 local terms energy: -282.562457 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -79.512 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -836.323471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.323471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.986807 (E_RNA) where: Base-Base interactions energy: -569.545 where: short stacking energy: -243.048 Base-Backbone interact. energy: -0.758 local terms energy: -266.683059 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -56.978 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -74.906 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -830.341447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.341447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.867435 (E_RNA) where: Base-Base interactions energy: -566.754 where: short stacking energy: -237.717 Base-Backbone interact. energy: -0.138 local terms energy: -264.976031 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -54.304 flat angles C4'-P-C4' energy: -55.030 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -70.610 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -810.593773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.593773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.535613 (E_RNA) where: Base-Base interactions energy: -548.994 where: short stacking energy: -232.537 Base-Backbone interact. energy: -0.190 local terms energy: -262.351407 where: bonds (distance) C4'-P energy: -55.153 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -74.897 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -774.510482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.510482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.579577 (E_RNA) where: Base-Base interactions energy: -542.537 where: short stacking energy: -216.257 Base-Backbone interact. energy: 0.441 local terms energy: -233.483537 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -64.971 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -750.384224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.384224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.033961 (E_RNA) where: Base-Base interactions energy: -509.417 where: short stacking energy: -207.956 Base-Backbone interact. energy: -0.972 local terms energy: -241.645416 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -55.779 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -61.283 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -741.540916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.540916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.536954 (E_RNA) where: Base-Base interactions energy: -533.052 where: short stacking energy: -221.613 Base-Backbone interact. energy: 0.047 local terms energy: -209.532494 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -54.953 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -677.855477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.855477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.722388 (E_RNA) where: Base-Base interactions energy: -474.075 where: short stacking energy: -174.961 Base-Backbone interact. energy: 3.687 local terms energy: -209.333969 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -647.357686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.357686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.709574 (E_RNA) where: Base-Base interactions energy: -456.403 where: short stacking energy: -173.794 Base-Backbone interact. energy: -2.602 local terms energy: -190.704840 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -881.724965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.724965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.480436 (E_RNA) where: Base-Base interactions energy: -595.890 where: short stacking energy: -266.845 Base-Backbone interact. energy: -0.513 local terms energy: -287.078080 where: bonds (distance) C4'-P energy: -55.554 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -61.207 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -80.903 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -872.248578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.248578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.768861 (E_RNA) where: Base-Base interactions energy: -594.625 where: short stacking energy: -260.697 Base-Backbone interact. energy: -0.455 local terms energy: -277.688949 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -58.587 flat angles P-C4'-P energy: -45.788 tors. eta vs tors. theta energy: -77.706 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: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -839.253637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.253637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.805316 (E_RNA) where: Base-Base interactions energy: -584.990 where: short stacking energy: -238.484 Base-Backbone interact. energy: -1.178 local terms energy: -254.637892 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -54.608 flat angles C4'-P-C4' energy: -53.313 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -64.042 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -830.719786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.719786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.279302 (E_RNA) where: Base-Base interactions energy: -565.164 where: short stacking energy: -229.946 Base-Backbone interact. energy: -1.433 local terms energy: -264.682735 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -60.961 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -74.113 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: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -840.030777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.030777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.374393 (E_RNA) where: Base-Base interactions energy: -572.022 where: short stacking energy: -244.040 Base-Backbone interact. energy: -0.345 local terms energy: -270.008204 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -76.693 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -786.644304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.644304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.462842 (E_RNA) where: Base-Base interactions energy: -547.460 where: short stacking energy: -223.343 Base-Backbone interact. energy: -0.732 local terms energy: -240.270859 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -69.642 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -753.635003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.635003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.467708 (E_RNA) where: Base-Base interactions energy: -541.346 where: short stacking energy: -217.110 Base-Backbone interact. energy: 2.883 local terms energy: -216.004712 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -62.190 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: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -757.681612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.681612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.620651 (E_RNA) where: Base-Base interactions energy: -522.060 where: short stacking energy: -209.250 Base-Backbone interact. energy: -0.726 local terms energy: -237.834550 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -55.994 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -72.641 Dist. restrs. and SS energy: 2.939 (S_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: 492 Temperature: 1.300000 Total energy: -656.091421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.091421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.881087 (E_RNA) where: Base-Base interactions energy: -472.538 where: short stacking energy: -184.372 Base-Backbone interact. energy: -0.991 local terms energy: -186.352117 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -634.941846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.941846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.756407 (E_RNA) where: Base-Base interactions energy: -454.031 where: short stacking energy: -186.137 Base-Backbone interact. energy: -0.216 local terms energy: -182.509911 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -893.910783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.910783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.860796 (E_RNA) where: Base-Base interactions energy: -601.375 where: short stacking energy: -253.026 Base-Backbone interact. energy: -0.294 local terms energy: -294.192227 where: bonds (distance) C4'-P energy: -51.818 bonds (distance) P-C4' energy: -60.386 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -83.674 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -874.291490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.291490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.505961 (E_RNA) where: Base-Base interactions energy: -605.937 where: short stacking energy: -259.937 Base-Backbone interact. energy: -0.182 local terms energy: -270.386067 where: bonds (distance) C4'-P energy: -56.565 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -82.364 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -843.505383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.505383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.980581 (E_RNA) where: Base-Base interactions energy: -578.127 where: short stacking energy: -245.679 Base-Backbone interact. energy: -0.702 local terms energy: -267.151470 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -58.115 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -75.928 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -836.459602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.459602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.343377 (E_RNA) where: Base-Base interactions energy: -572.606 where: short stacking energy: -235.264 Base-Backbone interact. energy: -0.809 local terms energy: -264.928741 where: bonds (distance) C4'-P energy: -55.538 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -75.070 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -800.215096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.215096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.086963 (E_RNA) where: Base-Base interactions energy: -545.671 where: short stacking energy: -211.786 Base-Backbone interact. energy: -0.148 local terms energy: -256.268307 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -58.480 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -796.538234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.538234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.309545 (E_RNA) where: Base-Base interactions energy: -544.616 where: short stacking energy: -226.791 Base-Backbone interact. energy: -1.426 local terms energy: -252.267421 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -66.327 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: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -738.444175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.444175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.692998 (E_RNA) where: Base-Base interactions energy: -521.797 where: short stacking energy: -213.141 Base-Backbone interact. energy: 0.103 local terms energy: -217.998684 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -54.399 flat angles P-C4'-P energy: -41.057 tors. eta vs tors. theta energy: -59.117 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -681.118916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.118916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.637127 (E_RNA) where: Base-Base interactions energy: -469.884 where: short stacking energy: -182.100 Base-Backbone interact. energy: -0.754 local terms energy: -217.998991 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 7.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -706.400826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.400826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.931738 (E_RNA) where: Base-Base interactions energy: -512.273 where: short stacking energy: -195.132 Base-Backbone interact. energy: -1.240 local terms energy: -193.418352 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -54.393 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -637.702451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.702451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.306764 (E_RNA) where: Base-Base interactions energy: -441.286 where: short stacking energy: -165.433 Base-Backbone interact. energy: -0.924 local terms energy: -200.096064 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 4.604 (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: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -891.285469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.285469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.423801 (E_RNA) where: Base-Base interactions energy: -606.261 where: short stacking energy: -261.563 Base-Backbone interact. energy: -1.782 local terms energy: -284.381134 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -57.726 flat angles C4'-P-C4' energy: -62.268 flat angles P-C4'-P energy: -43.482 tors. eta vs tors. theta energy: -80.474 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: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -859.651787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.651787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.694374 (E_RNA) where: Base-Base interactions energy: -597.275 where: short stacking energy: -249.171 Base-Backbone interact. energy: -0.194 local terms energy: -263.225431 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -53.411 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -68.762 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -857.400236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.400236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.239863 (E_RNA) where: Base-Base interactions energy: -579.623 where: short stacking energy: -243.993 Base-Backbone interact. energy: -0.055 local terms energy: -279.561986 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -59.458 flat angles C4'-P-C4' energy: -62.218 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -75.186 Dist. restrs. and SS energy: 1.840 (S_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: 494 Temperature: 1.050000 Total energy: -873.514073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.514073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.207936 (E_RNA) where: Base-Base interactions energy: -599.131 where: short stacking energy: -252.884 Base-Backbone interact. energy: -0.791 local terms energy: -275.285280 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -77.930 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -789.936405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.936405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.461916 (E_RNA) where: Base-Base interactions energy: -554.181 where: short stacking energy: -223.367 Base-Backbone interact. energy: -1.376 local terms energy: -236.905461 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -67.719 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -801.444157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.444157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.928040 (E_RNA) where: Base-Base interactions energy: -553.914 where: short stacking energy: -218.444 Base-Backbone interact. energy: -0.879 local terms energy: -248.135030 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -65.370 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -767.858278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.858278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.500628 (E_RNA) where: Base-Base interactions energy: -540.486 where: short stacking energy: -211.305 Base-Backbone interact. energy: -0.841 local terms energy: -227.173576 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -67.052 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -670.420711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.420711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.595016 (E_RNA) where: Base-Base interactions energy: -465.378 where: short stacking energy: -174.828 Base-Backbone interact. energy: 0.264 local terms energy: -206.480959 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -714.396298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.396298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.125467 (E_RNA) where: Base-Base interactions energy: -520.719 where: short stacking energy: -212.804 Base-Backbone interact. energy: 0.544 local terms energy: -194.950443 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -62.489 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -664.416558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.416558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.551068 (E_RNA) where: Base-Base interactions energy: -466.999 where: short stacking energy: -185.391 Base-Backbone interact. energy: -0.096 local terms energy: -202.455689 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -48.635 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: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -889.807663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.807663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.846547 (E_RNA) where: Base-Base interactions energy: -606.625 where: short stacking energy: -265.158 Base-Backbone interact. energy: -0.815 local terms energy: -283.760497 where: bonds (distance) C4'-P energy: -53.540 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -58.452 flat angles P-C4'-P energy: -42.117 tors. eta vs tors. theta energy: -76.388 Dist. restrs. and SS energy: 1.039 (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: 495 Temperature: 0.950000 Total energy: -869.430890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.430890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.969477 (E_RNA) where: Base-Base interactions energy: -602.568 where: short stacking energy: -256.625 Base-Backbone interact. energy: -1.177 local terms energy: -267.224686 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -78.589 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -865.334315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.334315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.358314 (E_RNA) where: Base-Base interactions energy: -585.834 where: short stacking energy: -254.614 Base-Backbone interact. energy: -0.011 local terms energy: -280.513020 where: bonds (distance) C4'-P energy: -51.753 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -60.405 flat angles P-C4'-P energy: -41.287 tors. eta vs tors. theta energy: -72.967 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -822.497056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.497056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.452531 (E_RNA) where: Base-Base interactions energy: -563.438 where: short stacking energy: -242.656 Base-Backbone interact. energy: -1.029 local terms energy: -258.985797 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -73.078 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -794.319389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.319389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.209021 (E_RNA) where: Base-Base interactions energy: -559.376 where: short stacking energy: -228.611 Base-Backbone interact. energy: -0.086 local terms energy: -235.747306 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -63.040 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -760.617529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.617529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.143452 (E_RNA) where: Base-Base interactions energy: -524.638 where: short stacking energy: -203.744 Base-Backbone interact. energy: -1.532 local terms energy: -234.973521 where: bonds (distance) C4'-P energy: -54.097 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -60.800 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: 495 Temperature: 1.200000 Total energy: -783.394897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.394897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.343742 (E_RNA) where: Base-Base interactions energy: -541.668 where: short stacking energy: -236.014 Base-Backbone interact. energy: -0.349 local terms energy: -243.326190 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -67.285 Dist. restrs. and SS energy: 1.949 (S_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: 495 Temperature: 1.250000 Total energy: -726.000153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.000153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.555511 (E_RNA) where: Base-Base interactions energy: -492.292 where: short stacking energy: -207.049 Base-Backbone interact. energy: -0.202 local terms energy: -235.061470 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -48.027 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -65.554 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: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -719.796647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.796647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.595124 (E_RNA) where: Base-Base interactions energy: -489.120 where: short stacking energy: -198.360 Base-Backbone interact. energy: -0.876 local terms energy: -230.599400 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -50.290 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -58.586 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -667.866412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.866412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.029599 (E_RNA) where: Base-Base interactions energy: -464.396 where: short stacking energy: -183.957 Base-Backbone interact. energy: -0.118 local terms energy: -204.515682 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -892.761758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.761758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.402123 (E_RNA) where: Base-Base interactions energy: -612.301 where: short stacking energy: -255.027 Base-Backbone interact. energy: -0.901 local terms energy: -280.200001 where: bonds (distance) C4'-P energy: -51.726 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -60.505 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -78.842 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: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -871.824504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.824504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.345398 (E_RNA) where: Base-Base interactions energy: -587.003 where: short stacking energy: -246.955 Base-Backbone interact. energy: -0.373 local terms energy: -284.969032 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -56.197 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -44.266 tors. eta vs tors. theta energy: -77.905 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -853.321071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.321071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.760341 (E_RNA) where: Base-Base interactions energy: -591.995 where: short stacking energy: -244.411 Base-Backbone interact. energy: -1.507 local terms energy: -260.258926 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -58.602 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -76.623 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -820.609943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.609943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.560763 (E_RNA) where: Base-Base interactions energy: -571.547 where: short stacking energy: -229.709 Base-Backbone interact. energy: -0.006 local terms energy: -250.007473 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -41.137 tors. eta vs tors. theta energy: -68.499 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -816.572287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.572287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.333421 (E_RNA) where: Base-Base interactions energy: -569.697 where: short stacking energy: -231.088 Base-Backbone interact. energy: -0.230 local terms energy: -247.405870 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -64.841 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -767.770777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.770777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.376530 (E_RNA) where: Base-Base interactions energy: -549.172 where: short stacking energy: -204.311 Base-Backbone interact. energy: -0.669 local terms energy: -218.535920 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -52.244 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -51.677 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: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -754.147456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.147456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.801298 (E_RNA) where: Base-Base interactions energy: -526.883 where: short stacking energy: -225.039 Base-Backbone interact. energy: 3.186 local terms energy: -231.104481 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -57.511 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -747.141830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.141830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.117596 (E_RNA) where: Base-Base interactions energy: -526.033 where: short stacking energy: -204.550 Base-Backbone interact. energy: -0.302 local terms energy: -221.782768 where: bonds (distance) C4'-P energy: -49.963 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -59.541 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: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -696.796503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.796503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.235624 (E_RNA) where: Base-Base interactions energy: -483.685 where: short stacking energy: -182.643 Base-Backbone interact. energy: -1.438 local terms energy: -213.112302 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -58.694 Dist. restrs. and SS energy: 1.439 (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: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -626.296516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.296516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.407326 (E_RNA) where: Base-Base interactions energy: -428.506 where: short stacking energy: -154.399 Base-Backbone interact. energy: -1.429 local terms energy: -200.472048 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 4.111 (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: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -892.194854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.194854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.495654 (E_RNA) where: Base-Base interactions energy: -617.779 where: short stacking energy: -261.329 Base-Backbone interact. energy: 0.284 local terms energy: -275.307535 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -53.600 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -42.217 tors. eta vs tors. theta energy: -75.373 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -856.618578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.618578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.251090 (E_RNA) where: Base-Base interactions energy: -577.511 where: short stacking energy: -251.916 Base-Backbone interact. energy: -1.192 local terms energy: -280.548166 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -54.858 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -50.781 tors. eta vs tors. theta energy: -78.455 Dist. restrs. and SS energy: 2.633 (S_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: 497 Temperature: 1.000000 Total energy: -837.477254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.477254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.795771 (E_RNA) where: Base-Base interactions energy: -573.844 where: short stacking energy: -224.810 Base-Backbone interact. energy: -1.036 local terms energy: -262.916527 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -61.836 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -63.908 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: 497 Temperature: 1.050000 Total energy: -823.396548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.396548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.884199 (E_RNA) where: Base-Base interactions energy: -567.594 where: short stacking energy: -227.253 Base-Backbone interact. energy: -0.821 local terms energy: -256.468806 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -57.140 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -70.770 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -775.323327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.323327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.390358 (E_RNA) where: Base-Base interactions energy: -537.619 where: short stacking energy: -219.244 Base-Backbone interact. energy: -0.402 local terms energy: -239.370265 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -66.188 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: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -768.163113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.163113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.642618 (E_RNA) where: Base-Base interactions energy: -534.766 where: short stacking energy: -212.071 Base-Backbone interact. energy: -0.215 local terms energy: -233.661507 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -67.677 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -765.822493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.822493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.070308 (E_RNA) where: Base-Base interactions energy: -523.221 where: short stacking energy: -203.770 Base-Backbone interact. energy: -0.347 local terms energy: -242.502589 where: bonds (distance) C4'-P energy: -48.093 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -59.715 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -687.349405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.349405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.832635 (E_RNA) where: Base-Base interactions energy: -472.974 where: short stacking energy: -178.774 Base-Backbone interact. energy: -0.767 local terms energy: -215.091160 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -721.168032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.168032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.356736 (E_RNA) where: Base-Base interactions energy: -498.563 where: short stacking energy: -204.482 Base-Backbone interact. energy: -0.346 local terms energy: -222.447317 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -58.133 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: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -613.877446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.877446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.064545 (E_RNA) where: Base-Base interactions energy: -432.293 where: short stacking energy: -174.753 Base-Backbone interact. energy: 0.284 local terms energy: -187.055116 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -889.582396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.582396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.521492 (E_RNA) where: Base-Base interactions energy: -622.605 where: short stacking energy: -270.845 Base-Backbone interact. energy: -0.048 local terms energy: -267.868220 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -62.105 flat angles P-C4'-P energy: -40.807 tors. eta vs tors. theta energy: -72.919 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -854.491963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.491963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.915785 (E_RNA) where: Base-Base interactions energy: -562.354 where: short stacking energy: -246.714 Base-Backbone interact. energy: -1.798 local terms energy: -290.764005 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -58.900 flat angles C4'-P-C4' energy: -61.421 flat angles P-C4'-P energy: -47.686 tors. eta vs tors. theta energy: -72.497 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: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -834.354120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.354120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.530316 (E_RNA) where: Base-Base interactions energy: -578.248 where: short stacking energy: -240.329 Base-Backbone interact. energy: 0.594 local terms energy: -257.876858 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -56.958 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -72.809 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -832.835919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.835919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.768446 (E_RNA) where: Base-Base interactions energy: -567.359 where: short stacking energy: -238.209 Base-Backbone interact. energy: -0.456 local terms energy: -266.953724 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -54.022 flat angles C4'-P-C4' energy: -59.632 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -73.994 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -786.315523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.315523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.614738 (E_RNA) where: Base-Base interactions energy: -551.012 where: short stacking energy: -217.837 Base-Backbone interact. energy: -0.723 local terms energy: -235.879545 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -41.899 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: 1.299 (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: 498 Temperature: 1.150000 Total energy: -779.971155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.971155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.746562 (E_RNA) where: Base-Base interactions energy: -523.279 where: short stacking energy: -212.198 Base-Backbone interact. energy: -0.306 local terms energy: -259.161726 where: bonds (distance) C4'-P energy: -50.609 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -55.794 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -68.953 Dist. restrs. and SS energy: 2.775 (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: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -768.424630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.424630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.558668 (E_RNA) where: Base-Base interactions energy: -529.425 where: short stacking energy: -217.016 Base-Backbone interact. energy: -0.370 local terms energy: -239.763578 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -59.771 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -64.336 Dist. restrs. and SS energy: 1.134 (S_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: 498 Temperature: 1.250000 Total energy: -696.463859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.463859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.083403 (E_RNA) where: Base-Base interactions energy: -475.066 where: short stacking energy: -184.566 Base-Backbone interact. energy: -1.410 local terms energy: -220.607766 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -649.306077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.306077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.869062 (E_RNA) where: Base-Base interactions energy: -441.422 where: short stacking energy: -167.484 Base-Backbone interact. energy: -0.895 local terms energy: -209.551678 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -689.899512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.899512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.084037 (E_RNA) where: Base-Base interactions energy: -480.513 where: short stacking energy: -193.153 Base-Backbone interact. energy: -0.833 local terms energy: -210.738738 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -883.325706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.325706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.922190 (E_RNA) where: Base-Base interactions energy: -607.392 where: short stacking energy: -254.494 Base-Backbone interact. energy: -0.102 local terms energy: -278.549426 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -58.435 flat angles C4'-P-C4' energy: -59.060 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -76.465 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -863.203305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.203305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.219365 (E_RNA) where: Base-Base interactions energy: -593.035 where: short stacking energy: -251.081 Base-Backbone interact. energy: -0.552 local terms energy: -270.632274 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -43.522 tors. eta vs tors. theta energy: -70.916 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -844.992211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.992211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.490923 (E_RNA) where: Base-Base interactions energy: -595.215 where: short stacking energy: -240.688 Base-Backbone interact. energy: -0.413 local terms energy: -249.863428 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -65.592 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: 4, replica: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -809.944325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.944325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.609714 (E_RNA) where: Base-Base interactions energy: -573.606 where: short stacking energy: -226.986 Base-Backbone interact. energy: 0.599 local terms energy: -237.602355 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -60.012 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -815.553721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.553721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.645650 (E_RNA) where: Base-Base interactions energy: -565.813 where: short stacking energy: -233.220 Base-Backbone interact. energy: -2.090 local terms energy: -249.563984 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -66.821 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -771.421725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.421725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.567312 (E_RNA) where: Base-Base interactions energy: -537.518 where: short stacking energy: -204.056 Base-Backbone interact. energy: 0.829 local terms energy: -235.877415 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -66.090 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: 7, replica: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -733.749689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.749689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.857736 (E_RNA) where: Base-Base interactions energy: -491.448 where: short stacking energy: -201.316 Base-Backbone interact. energy: -0.428 local terms energy: -242.982011 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -52.396 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -59.346 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -740.533252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.533252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.776704 (E_RNA) where: Base-Base interactions energy: -511.618 where: short stacking energy: -207.162 Base-Backbone interact. energy: 2.179 local terms energy: -232.337783 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -63.498 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -657.855258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.855258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.772759 (E_RNA) where: Base-Base interactions energy: -464.074 where: short stacking energy: -176.730 Base-Backbone interact. energy: -1.137 local terms energy: -194.560990 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -44.263 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -688.699216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.699216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.537597 (E_RNA) where: Base-Base interactions energy: -494.731 where: short stacking energy: -215.196 Base-Backbone interact. energy: -1.049 local terms energy: -194.757360 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -57.558 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -898.972317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.972317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.309708 (E_RNA) where: Base-Base interactions energy: -617.154 where: short stacking energy: -270.947 Base-Backbone interact. energy: -0.210 local terms energy: -281.945485 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -64.551 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -83.498 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -866.307914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.307914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.009635 (E_RNA) where: Base-Base interactions energy: -581.414 where: short stacking energy: -246.233 Base-Backbone interact. energy: -0.545 local terms energy: -285.050703 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -56.680 flat angles C4'-P-C4' energy: -58.110 flat angles P-C4'-P energy: -47.496 tors. eta vs tors. theta energy: -77.956 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: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -839.011646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.011646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.842540 (E_RNA) where: Base-Base interactions energy: -567.770 where: short stacking energy: -240.710 Base-Backbone interact. energy: 2.278 local terms energy: -275.350596 where: bonds (distance) C4'-P energy: -52.823 bonds (distance) P-C4' energy: -50.315 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -39.905 tors. eta vs tors. theta energy: -76.311 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -843.101033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.101033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.566766 (E_RNA) where: Base-Base interactions energy: -588.317 where: short stacking energy: -228.717 Base-Backbone interact. energy: 0.682 local terms energy: -256.341426 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -68.188 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -813.334215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.334215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.967180 (E_RNA) where: Base-Base interactions energy: -572.064 where: short stacking energy: -243.554 Base-Backbone interact. energy: -1.192 local terms energy: -240.710897 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -39.775 tors. eta vs tors. theta energy: -69.811 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -774.568388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.568388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.823312 (E_RNA) where: Base-Base interactions energy: -517.721 where: short stacking energy: -208.101 Base-Backbone interact. energy: -0.777 local terms energy: -256.325211 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -43.344 tors. eta vs tors. theta energy: -62.613 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -755.946565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.946565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.960609 (E_RNA) where: Base-Base interactions energy: -542.594 where: short stacking energy: -221.572 Base-Backbone interact. energy: -2.386 local terms energy: -211.980103 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -67.089 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -724.598148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.598148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.199172 (E_RNA) where: Base-Base interactions energy: -488.442 where: short stacking energy: -193.755 Base-Backbone interact. energy: -1.059 local terms energy: -236.698403 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -53.744 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -62.376 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -722.636202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.636202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.787081 (E_RNA) where: Base-Base interactions energy: -502.393 where: short stacking energy: -198.939 Base-Backbone interact. energy: -1.255 local terms energy: -220.139795 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -63.062 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -647.311057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.311057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.049996 (E_RNA) where: Base-Base interactions energy: -446.583 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.533 local terms energy: -202.934400 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 2.739 (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/test-428fa05e_01 DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -902.015332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.015332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.106469 (E_RNA) where: Base-Base interactions energy: -614.448 where: short stacking energy: -257.086 Base-Backbone interact. energy: -0.146 local terms energy: -288.653667 where: bonds (distance) C4'-P energy: -58.209 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -59.150 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -81.695 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -860.106130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.106130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.746154 (E_RNA) where: Base-Base interactions energy: -586.707 where: short stacking energy: -244.543 Base-Backbone interact. energy: -0.179 local terms energy: -273.860087 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -39.019 tors. eta vs tors. theta energy: -76.187 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: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -846.157263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.157263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.381607 (E_RNA) where: Base-Base interactions energy: -577.805 where: short stacking energy: -246.198 Base-Backbone interact. energy: -0.114 local terms energy: -270.462283 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -48.926 flat angles C4'-P-C4' energy: -53.515 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -74.127 Dist. restrs. and SS energy: 2.224 (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: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -821.909528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.909528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.778318 (E_RNA) where: Base-Base interactions energy: -568.093 where: short stacking energy: -226.098 Base-Backbone interact. energy: -1.174 local terms energy: -253.511350 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -71.159 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: 5, replica: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -771.605568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.605568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.997905 (E_RNA) where: Base-Base interactions energy: -541.288 where: short stacking energy: -205.380 Base-Backbone interact. energy: 0.731 local terms energy: -231.440835 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -59.166 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: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -767.673461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.673461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.365417 (E_RNA) where: Base-Base interactions energy: -534.055 where: short stacking energy: -215.302 Base-Backbone interact. energy: -1.622 local terms energy: -232.688679 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -60.438 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -760.134661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.134661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.935511 (E_RNA) where: Base-Base interactions energy: -527.395 where: short stacking energy: -204.681 Base-Backbone interact. energy: -0.823 local terms energy: -232.717670 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -56.969 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -709.120529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.120529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.714493 (E_RNA) where: Base-Base interactions energy: -484.742 where: short stacking energy: -178.672 Base-Backbone interact. energy: -1.180 local terms energy: -223.791846 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -55.327 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: 7 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -691.738767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.738767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.888449 (E_RNA) where: Base-Base interactions energy: -480.637 where: short stacking energy: -196.151 Base-Backbone interact. energy: -0.273 local terms energy: -211.978650 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -60.164 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -615.563390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.563390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.683464 (E_RNA) where: Base-Base interactions energy: -427.624 where: short stacking energy: -157.845 Base-Backbone interact. energy: -0.568 local terms energy: -190.490855 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 48286327 moves confirmed later: 54385152 all moves confirmed: 102671479 percent of confirmed moves: 12.833935 current total energy: -791.807297 recalc. total energy: -791.807297 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 48398958 moves confirmed later: 54480906 all moves confirmed: 102879864 percent of confirmed moves: 12.859983 current total energy: -778.742888 recalc. total energy: -778.742888 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 41607544 moves confirmed later: 45717062 all moves confirmed: 87324606 percent of confirmed moves: 10.915576 current total energy: -774.093377 recalc. total energy: -774.093377 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 46013974 moves confirmed later: 51674206 all moves confirmed: 97688180 percent of confirmed moves: 12.211023 current total energy: -763.522658 recalc. total energy: -763.522658 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 42045579 moves confirmed later: 46355153 all moves confirmed: 88400732 percent of confirmed moves: 11.050092 current total energy: -739.801015 recalc. total energy: -739.801015 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 44765648 moves confirmed later: 50102675 all moves confirmed: 94868323 percent of confirmed moves: 11.858540 current total energy: -646.751902 recalc. total energy: -646.751902 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 47670331 moves confirmed later: 53963197 all moves confirmed: 101633528 percent of confirmed moves: 12.704191 current total energy: -656.494276 recalc. total energy: -656.494276 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 42323264 moves confirmed later: 46659863 all moves confirmed: 88983127 percent of confirmed moves: 11.122891 current total energy: -654.315344 recalc. total energy: -654.315344 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 50238497 moves confirmed later: 56954638 all moves confirmed: 107193135 percent of confirmed moves: 13.399142 current total energy: -598.265288 recalc. total energy: -598.265288 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 43965794 moves confirmed later: 48567173 all moves confirmed: 92532967 percent of confirmed moves: 11.566621 current total energy: -553.632276 recalc. total energy: -553.632276 Time of doing 8000000 iterations: 12319.537 seconds